5-chloro-6-(3-cyclopropyl-5-methoxyindazol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,2-dihydropyrimidin-2-amine

C22H20ClFN6O4 — CID 145058013

IUPAC5-chloro-6-(3-cyclopropyl-5-methoxyindazol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,2-dihydropyrimidin-2-amine
SMILESCOc1ccc2c(c1)c(C1CC1)nn2C1=C(Cl)C=NC(Nc2cc([N+](=O)[O-])c(F)cc2OC)N1
InChIInChI=1S/C22H20ClFN6O4/c1-33-12-5-6-17-13(7-12)20(11-3-4-11)28-29(17)21-14(23)10-25-22(27-21)26-16-9-18(30(31)32)15(24)8-19(16)34-2/h5-11,22,26-27H,3-4H2,1-2H3
InChIKeyVWXKLUZMSIISTF-UHFFFAOYSA-N
MW486.89 g/mol
LogP4.41
Rot. Bonds7

About 5-chloro-6-(3-cyclopropyl-5-methoxyindazol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,2-dihydropyrimidin-2-amine

5-chloro-6-(3-cyclopropyl-5-methoxyindazol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,2-dihydropyrimidin-2-amine (PubChem CID 145058013) has the molecular formula C22H20ClFN6O4 and a molecular weight of 486.89 g/mol. Its IUPAC name is 5-chloro-6-(3-cyclopropyl-5-methoxyindazol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,2-dihydropyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-6-(3-cyclopropyl-5-methoxyindazol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,2-dihydropyrimidin-2-amine
PubChem CID145058013
Molecular FormulaC22H20ClFN6O4
Molecular Weight486.89 g/mol
Exact Mass486.12
IUPAC Name5-chloro-6-(3-cyclopropyl-5-methoxyindazol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,2-dihydropyrimidin-2-amine
SMILESCOc1ccc2c(c1)c(C1CC1)nn2C1=C(Cl)C=NC(Nc2cc([N+](=O)[O-])c(F)cc2OC)N1
InChIInChI=1S/C22H20ClFN6O4/c1-33-12-5-6-17-13(7-12)20(11-3-4-11)28-29(17)21-14(23)10-25-22(27-21)26-16-9-18(30(31)32)15(24)8-19(16)34-2/h5-11,22,26-27H,3-4H2,1-2H3
InChIKeyVWXKLUZMSIISTF-UHFFFAOYSA-N
XLogP4.41
TPSA115.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.89
LogP ≤ 54.41
H-Bond Donors ≤ 52
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'}

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Related Compounds

4-[6-chloro-2-(2-fluoro-5-methoxyphenyl)-5-nitro-1H-pyrimidin-2-yl]cyclohexan-1-one
CID 67708053
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(6-methoxy-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 121279996
4-(2-chloro-5-fluoro-4-nitrophenoxy)-1-[(4-methoxyphenyl)methyl]-3-methylpyrazole
CID 141188351
5-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 71239282
(2S)-2-(2,5-dimethoxyphenyl)-1-(4-fluoro-3-nitrophenyl)sulfonylpyrrolidine
CID 9190240
1-N-[4-(3-cyclopropylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 121280384
N-(4-fluoro-2-methoxy-5-nitrophenyl)-6-(1,2-oxazolidin-2-yl)pyrimidin-4-amine
CID 171554055
N-(4-fluoro-2-methoxy-5-nitrophenyl)-6-[(3R)-3-phenyl-1,2-oxazolidin-2-yl]pyrimidin-4-amine
CID 155128277
N-(5-fluoro-2-methoxy-4-nitrophenyl)formamide
CID 168650974
4-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidine
CID 133448726
1-[2-(4-fluoro-2-methoxy-5-nitroanilino)pyrimidin-4-yl]quinolin-4-one
CID 130412740
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 19527030

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(3-cyclopropyl-5-methoxyindazol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,2-dihydropyrimidin-2-amine?
The IUPAC name of 5-chloro-6-(3-cyclopropyl-5-methoxyindazol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,2-dihydropyrimidin-2-amine (CID 145058013) is 5-chloro-6-(3-cyclopropyl-5-methoxyindazol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,2-dihydropyrimidin-2-amine.
What is the SMILES notation for 5-chloro-6-(3-cyclopropyl-5-methoxyindazol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,2-dihydropyrimidin-2-amine?
The canonical SMILES for 5-chloro-6-(3-cyclopropyl-5-methoxyindazol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,2-dihydropyrimidin-2-amine is COc1ccc2c(c1)c(C1CC1)nn2C1=C(Cl)C=NC(Nc2cc([N+](=O)[O-])c(F)cc2OC)N1.
What is the InChIKey of 5-chloro-6-(3-cyclopropyl-5-methoxyindazol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,2-dihydropyrimidin-2-amine?
The InChIKey is VWXKLUZMSIISTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN6O4/c1-33-12-5-6-17-13(7-12)20(11-3-4-11)28-29(17)21-14(23)10-25-22(27-21)26-16-9-18(30(31)32)15(24)8-19(16)34-2/h5-11,22,26-27H,3-4H2,1-2H3.
What are the key properties of 5-chloro-6-(3-cyclopropyl-5-methoxyindazol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,2-dihydropyrimidin-2-amine?
5-chloro-6-(3-cyclopropyl-5-methoxyindazol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,2-dihydropyrimidin-2-amine has a molecular weight of 486.89 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(3-cyclopropyl-5-methoxyindazol-1-yl)-N-(4-fluoro-2-methoxy-5-nitrophenyl)-1,2-dihydropyrimidin-2-amine is sourced from PubChem (CID 145058013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).