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

C24H20FN7O4 — CID 157267991

IUPAC2-(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
SMILESC.COc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(C#N)c(-c2cn3c4c(cccc24)N(C)C(=O)C3)n1
InChIInChI=1S/C23H16FN7O4.CH4/c1-29-17-5-3-4-13-14(10-30(22(13)17)11-20(29)32)21-12(8-25)9-26-23(28-21)27-16-7-18(31(33)34)15(24)6-19(16)35-2;/h3-7,9-10H,11H2,1-2H3,(H,26,27,28);1H4
InChIKeyAYFCRSXGZUICMQ-UHFFFAOYSA-N
MW489.47 g/mol
LogP4.38
Rot. Bonds5

About 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

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 (PubChem CID 157267991) has the molecular formula C24H20FN7O4 and a molecular weight of 489.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID157267991
Molecular FormulaC24H20FN7O4
Molecular Weight489.47 g/mol
Exact Mass489.16
IUPAC Name2-(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
SMILESC.COc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(C#N)c(-c2cn3c4c(cccc24)N(C)C(=O)C3)n1
InChIInChI=1S/C23H16FN7O4.CH4/c1-29-17-5-3-4-13-14(10-30(22(13)17)11-20(29)32)21-12(8-25)9-26-23(28-21)27-16-7-18(31(33)34)15(24)6-19(16)35-2;/h3-7,9-10H,11H2,1-2H3,(H,26,27,28);1H4
InChIKeyAYFCRSXGZUICMQ-UHFFFAOYSA-N
XLogP4.38
TPSA139.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile
CID 130217886
2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]oxyacetonitrile
CID 129226138
5-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 71239282
2-(4-fluoro-2-methyl-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidine-5-carbonitrile
CID 130398627
2-[4-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-methoxy-5-nitroanilino]-4-(9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl)pyrimidine-5-carbonitrile
CID 118521745
1-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]pent-1-yn-3-ol;molecular fluorine
CID 159751599
4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidine-5-carbonitrile
CID 129206423
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
3-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]prop-2-enoic acid
CID 174991348
2-[[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]-methylamino]ethanol;methane
CID 159027183
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;hydrochloride
CID 118704809
butan-2-yl 2-[4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-5-yl]sulfanylacetate
CID 118521799

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.COc1cc(F)c([N+](=O)[O-])cc1Nc1ncc(C#N)c(-c2cn3c4c(cccc24)N(C)C(=O)C3)n1.
What is the InChIKey of 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?
The InChIKey is AYFCRSXGZUICMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN7O4.CH4/c1-29-17-5-3-4-13-14(10-30(22(13)17)11-20(29)32)21-12(8-25)9-26-23(28-21)27-16-7-18(31(33)34)15(24)6-19(16)35-2;/h3-7,9-10H,11H2,1-2H3,(H,26,27,28);1H4.
What are the key properties of 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?
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 has a molecular weight of 489.47 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157267991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).