2-chloro-4-(1-cyclopropylindol-3-yl)pyrimidine-5-carbonitrile;1-cyclopropylindole;4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carbonitrile;2,4-dichloropyrimidine-5-carbonitrile;4-fluoro-2-methoxy-5-nitroaniline

C62H47Cl3F2N16O6 — CID 167684047

IUPAC2-chloro-4-(1-cyclopropylindol-3-yl)pyrimidine-5-carbonitrile;1-cyclopropylindole;4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carbonitrile;2,4-dichloropyrimidine-5-carbonitrile;4-fluoro-2-methoxy-5-nitroaniline
SMILESCOc1cc(F)c([N+](=O)[O-])cc1N.COc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(C#N)c(-c2cn(C3CC3)c3ccccc23)n1.N#Cc1cnc(Cl)nc1-c1cn(C2CC2)c2ccccc12.N#Cc1cnc(Cl)nc1Cl.c1ccc2c(c1)ccn2C1CC1
InChIInChI=1S/C23H17FN6O3.C16H11ClN4.C11H11N.C7H7FN2O3.C5HCl2N3/c1-33-21-8-17(24)20(30(31)32)9-18(21)27-23-26-11-13(10-25)22(28-23)16-12-29(14-6-7-14)19-5-3-2-4-15(16)19;17-16-19-8-10(7-18)15(20-16)13-9-21(11-5-6-11)14-4-2-1-3-12(13)14;1-2-4-11-9(3-1)7-8-12(11)10-5-6-10;1-13-7-2-4(8)6(10(11)12)3-5(7)9;6-4-3(1-8)2-9-5(7)10-4/h2-5,8-9,11-12,14H,6-7H2,1H3,(H,26,27,28);1-4,8-9,11H,5-6H2;1-4,7-8,10H,5-6H2;2-3H,9H2,1H3;2H
InChIKeyVYOFYQHUGMYCNI-UHFFFAOYSA-N
MW1256.52 g/mol
LogP15.02
Rot. Bonds11

About 2-chloro-4-(1-cyclopropylindol-3-yl)pyrimidine-5-carbonitrile;1-cyclopropylindole;4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carbonitrile;2,4-dichloropyrimidine-5-carbonitrile;4-fluoro-2-methoxy-5-nitroaniline

2-chloro-4-(1-cyclopropylindol-3-yl)pyrimidine-5-carbonitrile;1-cyclopropylindole;4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carbonitrile;2,4-dichloropyrimidine-5-carbonitrile;4-fluoro-2-methoxy-5-nitroaniline (PubChem CID 167684047) has the molecular formula C62H47Cl3F2N16O6 and a molecular weight of 1256.52 g/mol. Its IUPAC name is 2-chloro-4-(1-cyclopropylindol-3-yl)pyrimidine-5-carbonitrile;1-cyclopropylindole;4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carbonitrile;2,4-dichloropyrimidine-5-carbonitrile;4-fluoro-2-methoxy-5-nitroaniline.

Molecular Properties

Compound Name2-chloro-4-(1-cyclopropylindol-3-yl)pyrimidine-5-carbonitrile;1-cyclopropylindole;4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carbonitrile;2,4-dichloropyrimidine-5-carbonitrile;4-fluoro-2-methoxy-5-nitroaniline
PubChem CID167684047
Molecular FormulaC62H47Cl3F2N16O6
Molecular Weight1256.52 g/mol
Exact Mass1254.29
IUPAC Name2-chloro-4-(1-cyclopropylindol-3-yl)pyrimidine-5-carbonitrile;1-cyclopropylindole;4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carbonitrile;2,4-dichloropyrimidine-5-carbonitrile;4-fluoro-2-methoxy-5-nitroaniline
SMILESCOc1cc(F)c([N+](=O)[O-])cc1N.COc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(C#N)c(-c2cn(C3CC3)c3ccccc23)n1.N#Cc1cnc(Cl)nc1-c1cn(C2CC2)c2ccccc12.N#Cc1cnc(Cl)nc1Cl.c1ccc2c(c1)ccn2C1CC1
InChIInChI=1S/C23H17FN6O3.C16H11ClN4.C11H11N.C7H7FN2O3.C5HCl2N3/c1-33-21-8-17(24)20(30(31)32)9-18(21)27-23-26-11-13(10-25)22(28-23)16-12-29(14-6-7-14)19-5-3-2-4-15(16)19;17-16-19-8-10(7-18)15(20-16)13-9-21(11-5-6-11)14-4-2-1-3-12(13)14;1-2-4-11-9(3-1)7-8-12(11)10-5-6-10;1-13-7-2-4(8)6(10(11)12)3-5(7)9;6-4-3(1-8)2-9-5(7)10-4/h2-5,8-9,11-12,14H,6-7H2,1H3,(H,26,27,28);1-4,8-9,11H,5-6H2;1-4,7-8,10H,5-6H2;2-3H,9H2,1H3;2H
InChIKeyVYOFYQHUGMYCNI-UHFFFAOYSA-N
XLogP15.02
TPSA306.29 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001256.52
LogP ≤ 515.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-4-(1-cyclopropylindol-3-yl)pyrimidine-5-carbonitrile;1-cyclopropylindole;4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carbonitrile;2,4-dichloropyrimidine-5-carbonitrile;4-fluoro-2-methoxy-5-nitroaniline with MolForge

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Related Compounds

methyl 4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carboxylate
CID 118618290
2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile
CID 130217886
5-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 71239282
2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-cyclopropylindol-3-yl)pyrimidine-5-carbonitrile;3-chloropropanoyl chloride;N-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide;4-(1-cyclopropylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidine-5-carbonitrile;4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carbonitrile;N,N',N'-trimethylethane-1,2-diamine
CID 167582525
2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(9-methyl-10-oxo-1,9-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidine-5-carbonitrile;methane
CID 157267991
4-bromo-2-methoxy-5-nitroaniline;3-(2-chloropyrimidin-4-yl)-1-methylindole;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 159220544
2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidine-5-carbonitrile
CID 130398627
5-chloro-3-(4-chloro-1,3,5-triazin-2-yl)-1-methylindole;4-(5-chloro-1-methylindol-3-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,3,5-triazin-2-amine;4-fluoro-2-methoxy-5-nitroaniline;methane
CID 165087595
4-(1-cyclopropylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-5-hydroxy-2-methoxyanilino]pyrimidine-5-carbonitrile
CID 155324261
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;hydrochloride
CID 118704809
N-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 155324269
N-[5-[[5-cyano-4-(1-cyclopropylindol-3-yl)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)azetidin-1-yl]-4-methoxyphenyl]prop-2-enamide
CID 155324183

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1-cyclopropylindol-3-yl)pyrimidine-5-carbonitrile;1-cyclopropylindole;4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carbonitrile;2,4-dichloropyrimidine-5-carbonitrile;4-fluoro-2-methoxy-5-nitroaniline?
The IUPAC name of 2-chloro-4-(1-cyclopropylindol-3-yl)pyrimidine-5-carbonitrile;1-cyclopropylindole;4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carbonitrile;2,4-dichloropyrimidine-5-carbonitrile;4-fluoro-2-methoxy-5-nitroaniline (CID 167684047) is 2-chloro-4-(1-cyclopropylindol-3-yl)pyrimidine-5-carbonitrile;1-cyclopropylindole;4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carbonitrile;2,4-dichloropyrimidine-5-carbonitrile;4-fluoro-2-methoxy-5-nitroaniline.
What is the SMILES notation for 2-chloro-4-(1-cyclopropylindol-3-yl)pyrimidine-5-carbonitrile;1-cyclopropylindole;4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carbonitrile;2,4-dichloropyrimidine-5-carbonitrile;4-fluoro-2-methoxy-5-nitroaniline?
The canonical SMILES for 2-chloro-4-(1-cyclopropylindol-3-yl)pyrimidine-5-carbonitrile;1-cyclopropylindole;4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carbonitrile;2,4-dichloropyrimidine-5-carbonitrile;4-fluoro-2-methoxy-5-nitroaniline is COc1cc(F)c([N+](=O)[O-])cc1N.COc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(C#N)c(-c2cn(C3CC3)c3ccccc23)n1.N#Cc1cnc(Cl)nc1-c1cn(C2CC2)c2ccccc12.N#Cc1cnc(Cl)nc1Cl.c1ccc2c(c1)ccn2C1CC1.
What is the InChIKey of 2-chloro-4-(1-cyclopropylindol-3-yl)pyrimidine-5-carbonitrile;1-cyclopropylindole;4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carbonitrile;2,4-dichloropyrimidine-5-carbonitrile;4-fluoro-2-methoxy-5-nitroaniline?
The InChIKey is VYOFYQHUGMYCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6O3.C16H11ClN4.C11H11N.C7H7FN2O3.C5HCl2N3/c1-33-21-8-17(24)20(30(31)32)9-18(21)27-23-26-11-13(10-25)22(28-23)16-12-29(14-6-7-14)19-5-3-2-4-15(16)19;17-16-19-8-10(7-18)15(20-16)13-9-21(11-5-6-11)14-4-2-1-3-12(13)14;1-2-4-11-9(3-1)7-8-12(11)10-5-6-10;1-13-7-2-4(8)6(10(11)12)3-5(7)9;6-4-3(1-8)2-9-5(7)10-4/h2-5,8-9,11-12,14H,6-7H2,1H3,(H,26,27,28);1-4,8-9,11H,5-6H2;1-4,7-8,10H,5-6H2;2-3H,9H2,1H3;2H.
What are the key properties of 2-chloro-4-(1-cyclopropylindol-3-yl)pyrimidine-5-carbonitrile;1-cyclopropylindole;4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carbonitrile;2,4-dichloropyrimidine-5-carbonitrile;4-fluoro-2-methoxy-5-nitroaniline?
2-chloro-4-(1-cyclopropylindol-3-yl)pyrimidine-5-carbonitrile;1-cyclopropylindole;4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carbonitrile;2,4-dichloropyrimidine-5-carbonitrile;4-fluoro-2-methoxy-5-nitroaniline has a molecular weight of 1256.52 g/mol, XLogP of 15.02, 11 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1-cyclopropylindol-3-yl)pyrimidine-5-carbonitrile;1-cyclopropylindole;4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carbonitrile;2,4-dichloropyrimidine-5-carbonitrile;4-fluoro-2-methoxy-5-nitroaniline is sourced from PubChem (CID 167684047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).