1-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-[(E)-1-(2-methylphenyl)prop-1-enyl]pyrimidin-5-yl]-3-methylurea

C23H23FN6O4 — CID 144980945

IUPAC1-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-[(E)-1-(2-methylphenyl)prop-1-enyl]pyrimidin-5-yl]-3-methylurea
SMILESC/C=C(\c1ccccc1C)c1nc(Nc2cc([N+](=O)[O-])c(F)cc2OC)ncc1NC(=O)NC
InChIInChI=1S/C23H23FN6O4/c1-5-14(15-9-7-6-8-13(15)2)21-18(28-23(31)25-3)12-26-22(29-21)27-17-11-19(30(32)33)16(24)10-20(17)34-4/h5-12H,1-4H3,(H2,25,28,31)(H,26,27,29)/b14-5+
InChIKeyAZYVVZZXWXFNBI-LHHJGKSTSA-N
MW466.47 g/mol
LogP4.79
Rot. Bonds7

About 1-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-[(E)-1-(2-methylphenyl)prop-1-enyl]pyrimidin-5-yl]-3-methylurea

1-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-[(E)-1-(2-methylphenyl)prop-1-enyl]pyrimidin-5-yl]-3-methylurea (PubChem CID 144980945) has the molecular formula C23H23FN6O4 and a molecular weight of 466.47 g/mol. Its IUPAC name is 1-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-[(E)-1-(2-methylphenyl)prop-1-enyl]pyrimidin-5-yl]-3-methylurea.

Molecular Properties

Compound Name1-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-[(E)-1-(2-methylphenyl)prop-1-enyl]pyrimidin-5-yl]-3-methylurea
PubChem CID144980945
Molecular FormulaC23H23FN6O4
Molecular Weight466.47 g/mol
Exact Mass466.18
IUPAC Name1-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-[(E)-1-(2-methylphenyl)prop-1-enyl]pyrimidin-5-yl]-3-methylurea
SMILESC/C=C(\c1ccccc1C)c1nc(Nc2cc([N+](=O)[O-])c(F)cc2OC)ncc1NC(=O)NC
InChIInChI=1S/C23H23FN6O4/c1-5-14(15-9-7-6-8-13(15)2)21-18(28-23(31)25-3)12-26-22(29-21)27-17-11-19(30(32)33)16(24)10-20(17)34-4/h5-12H,1-4H3,(H2,25,28,31)(H,26,27,29)/b14-5+
InChIKeyAZYVVZZXWXFNBI-LHHJGKSTSA-N
XLogP4.79
TPSA131.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-[(E)-1-(2-ethylphenyl)prop-1-enyl]pyrimidin-5-yl]-3-methylurea
CID 144980998
N-(4-fluoro-2-methoxy-5-nitrophenyl)-6-[(E)-1-[2-(methylamino)phenyl]prop-1-enyl]pyrimidin-4-amine
CID 163544527
N-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidin-5-yl]propanamide
CID 118618137
1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidin-5-yl]-3-methylurea
CID 155176362
methyl 4-(1-cyclopropylindol-3-yl)-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidine-5-carboxylate
CID 118618290
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;hydrochloride
CID 118704809
7-(4-fluoro-2-methoxy-5-nitroanilino)-3-methyl-1-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 141457620
5-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]-1,3-dimethylindole-7-carboxamide
CID 164855272
5-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 71239282
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-fluoro-2-methoxy-5-nitroanilino)-4-(1-methylindazol-3-yl)pyrimidine-5-carbonitrile
CID 130217886
tert-butyl N-[3-[[5-chloro-2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]amino]-4-methylsulfanylphenyl]carbamate
CID 163289095

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-[(E)-1-(2-methylphenyl)prop-1-enyl]pyrimidin-5-yl]-3-methylurea?
The IUPAC name of 1-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-[(E)-1-(2-methylphenyl)prop-1-enyl]pyrimidin-5-yl]-3-methylurea (CID 144980945) is 1-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-[(E)-1-(2-methylphenyl)prop-1-enyl]pyrimidin-5-yl]-3-methylurea.
What is the SMILES notation for 1-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-[(E)-1-(2-methylphenyl)prop-1-enyl]pyrimidin-5-yl]-3-methylurea?
The canonical SMILES for 1-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-[(E)-1-(2-methylphenyl)prop-1-enyl]pyrimidin-5-yl]-3-methylurea is C/C=C(\c1ccccc1C)c1nc(Nc2cc([N+](=O)[O-])c(F)cc2OC)ncc1NC(=O)NC.
What is the InChIKey of 1-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-[(E)-1-(2-methylphenyl)prop-1-enyl]pyrimidin-5-yl]-3-methylurea?
The InChIKey is AZYVVZZXWXFNBI-LHHJGKSTSA-N. The full InChI is InChI=1S/C23H23FN6O4/c1-5-14(15-9-7-6-8-13(15)2)21-18(28-23(31)25-3)12-26-22(29-21)27-17-11-19(30(32)33)16(24)10-20(17)34-4/h5-12H,1-4H3,(H2,25,28,31)(H,26,27,29)/b14-5+.
What are the key properties of 1-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-[(E)-1-(2-methylphenyl)prop-1-enyl]pyrimidin-5-yl]-3-methylurea?
1-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-[(E)-1-(2-methylphenyl)prop-1-enyl]pyrimidin-5-yl]-3-methylurea has a molecular weight of 466.47 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluoro-2-methoxy-5-nitroanilino)-4-[(E)-1-(2-methylphenyl)prop-1-enyl]pyrimidin-5-yl]-3-methylurea is sourced from PubChem (CID 144980945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).