2-(6-amino-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine

C19H18FN7O — CID 90182221

IUPAC2-(6-amino-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2nc(-n3c(C)nc4ccc(N)cc43)nc(N)c2F)cc1
InChIInChI=1S/C19H18FN7O/c1-10-23-14-8-3-11(21)9-15(14)27(10)19-25-17(22)16(20)18(26-19)24-12-4-6-13(28-2)7-5-12/h3-9H,21H2,1-2H3,(H3,22,24,25,26)
InChIKeyNFMRRBGTCRGCDG-UHFFFAOYSA-N
MW379.40 g/mol
LogP3.18
Rot. Bonds4

About 2-(6-amino-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine

2-(6-amino-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine (PubChem CID 90182221) has the molecular formula C19H18FN7O and a molecular weight of 379.40 g/mol. Its IUPAC name is 2-(6-amino-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-(6-amino-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine
PubChem CID90182221
Molecular FormulaC19H18FN7O
Molecular Weight379.40 g/mol
Exact Mass379.16
IUPAC Name2-(6-amino-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2nc(-n3c(C)nc4ccc(N)cc43)nc(N)c2F)cc1
InChIInChI=1S/C19H18FN7O/c1-10-23-14-8-3-11(21)9-15(14)27(10)19-25-17(22)16(20)18(26-19)24-12-4-6-13(28-2)7-5-12/h3-9H,21H2,1-2H3,(H3,22,24,25,26)
InChIKeyNFMRRBGTCRGCDG-UHFFFAOYSA-N
XLogP3.18
TPSA116.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-(6-fluoro-2-methylbenzimidazol-1-yl)-4-N-(3-methoxyphenyl)pyrimidine-4,6-diamine
CID 90182271
[1-[4-amino-5-fluoro-6-(4-methoxyanilino)pyrimidin-2-yl]-2-methylbenzimidazol-5-yl]-methoxy-oxoazanium
CID 123547631
3-[4-amino-5-fluoro-6-(4-methylanilino)pyrimidin-2-yl]-2-methylbenzimidazole-5-carbonitrile
CID 90177114
5-fluoro-4-N-(3-methoxyphenyl)-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine
CID 90178193
5-fluoro-2-(6-isocyano-2-methylbenzimidazol-1-yl)-4-N-(4-methylphenyl)pyrimidine-4,6-diamine
CID 123164424
2-(6-amino-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]-5-fluoropyrimidine-4,6-diamine;2-(6-amino-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine;4-N-(4-chloro-3-fluorophenyl)-5-fluoro-2-(5-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-(4-chlorophenyl)-5-fluoro-2-(5-fluoro-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine
CID 163785340
5-fluoro-2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 74766646
2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(2-ethylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 159358946
4-N-(4-chlorophenyl)-2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine;4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]pyrimidine-4,6-diamine;2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;2-(5,6-difluoro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methylphenyl)pyrimidine-4,6-diamine
CID 163578562
3-[5-fluoro-3-(4-methoxyphenyl)-4H-pyrimidin-2-yl]-2-methylbenzimidazol-5-amine
CID 90178171
4-N-(1,3-benzodioxol-5-yl)-5-fluoro-2-(6-methoxy-2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine;4-N-(4-chlorophenyl)-5-fluoro-2-(6-fluoro-2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidine-4,6-diamine;5-fluoro-2-(6-fluoro-2-methylimidazo[1,2-a]pyridin-3-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine;5-fluoro-2-(6-methoxy-2-methylbenzimidazol-1-yl)-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine
CID 163699695
5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine;2-(2-methylbenzimidazol-1-yl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 161274052

Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 2-(6-amino-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine (CID 90182221) is 2-(6-amino-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 2-(6-amino-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 2-(6-amino-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine is COc1ccc(Nc2nc(-n3c(C)nc4ccc(N)cc43)nc(N)c2F)cc1.
What is the InChIKey of 2-(6-amino-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine?
The InChIKey is NFMRRBGTCRGCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN7O/c1-10-23-14-8-3-11(21)9-15(14)27(10)19-25-17(22)16(20)18(26-19)24-12-4-6-13(28-2)7-5-12/h3-9H,21H2,1-2H3,(H3,22,24,25,26).
What are the key properties of 2-(6-amino-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine?
2-(6-amino-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine has a molecular weight of 379.40 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 90182221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).