4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]pyrimidine-4,6-diamine;5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]-4-N-(4-methylphenyl)pyrimidine-4,6-diamine

C40H36F4N12O3 — CID 157427464

IUPAC4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]pyrimidine-4,6-diamine;5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]-4-N-(4-methylphenyl)pyrimidine-4,6-diamine
SMILESCOCc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(C)cc2)n1.COCc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C20H17F3N6O2.C20H19FN6O/c1-30-10-15-26-13-4-2-3-5-14(13)29(15)20-27-17(24)16(21)18(28-20)25-11-6-8-12(9-7-11)31-19(22)23;1-12-7-9-13(10-8-12)23-19-17(21)18(22)25-20(26-19)27-15-6-4-3-5-14(15)24-16(27)11-28-2/h2-9,19H,10H2,1H3,(H3,24,25,27,28);3-10H,11H2,1-2H3,(H3,22,23,25,26)
InChIKeyBQCYZPWEJRPRRD-UHFFFAOYSA-N
MW808.80 g/mol
LogP7.76
Rot. Bonds12

About 4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]pyrimidine-4,6-diamine;5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]-4-N-(4-methylphenyl)pyrimidine-4,6-diamine

4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]pyrimidine-4,6-diamine;5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]-4-N-(4-methylphenyl)pyrimidine-4,6-diamine (PubChem CID 157427464) has the molecular formula C40H36F4N12O3 and a molecular weight of 808.80 g/mol. Its IUPAC name is 4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]pyrimidine-4,6-diamine;5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]-4-N-(4-methylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]pyrimidine-4,6-diamine;5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]-4-N-(4-methylphenyl)pyrimidine-4,6-diamine
PubChem CID157427464
Molecular FormulaC40H36F4N12O3
Molecular Weight808.80 g/mol
Exact Mass808.30
IUPAC Name4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]pyrimidine-4,6-diamine;5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]-4-N-(4-methylphenyl)pyrimidine-4,6-diamine
SMILESCOCc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(C)cc2)n1.COCc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C20H17F3N6O2.C20H19FN6O/c1-30-10-15-26-13-4-2-3-5-14(13)29(15)20-27-17(24)16(21)18(28-20)25-11-6-8-12(9-7-11)31-19(22)23;1-12-7-9-13(10-8-12)23-19-17(21)18(22)25-20(26-19)27-15-6-4-3-5-14(15)24-16(27)11-28-2/h2-9,19H,10H2,1H3,(H3,24,25,27,28);3-10H,11H2,1-2H3,(H3,22,23,25,26)
InChIKeyBQCYZPWEJRPRRD-UHFFFAOYSA-N
XLogP7.76
TPSA190.99 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.80
LogP ≤ 57.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]pyrimidine-4,6-diamine;5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]-4-N-(4-methylphenyl)pyrimidine-4,6-diamine with MolForge

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Related Compounds

2-[4-[[6-[[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]-3H-benzimidazole-5-carboximidamide
CID 122193001
1-[(4-Fluorophenyl)methyl]-2-[4-[2-(2-phenylbenzimidazol-1-yl)-2-piperidin-4-ylethoxy]phenyl]benzimidazole
CID 73292020
2-(4-fluorophenyl)-N-(4-methoxyphenyl)-5,7-dimethylimidazo[1,2-a]pyrimidin-3-amine
CID 53301189
9-benzyl-N-(4-methoxyphenyl)-2-morpholino-9H-purin-6-amine
CID 16071691
6-(4-methylpiperazin-1-yl)-2-[4-[[6-[[4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]methyl]-2-pyridinyl]methoxy]phenyl]-1H-benzimidazole
CID 122193002
[2-[4-[4-[5-(morpholine-4-carboximidoyl)-1H-benzimidazol-2-yl]phenoxy]phenyl]-1H-benzimidazol-5-yl]-morpholin-4-ylmethanimine
CID 136123487
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(4-methoxyphenyl)-2-morpholin-4-ylpurin-6-amine
CID 172466830
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(4-ethoxyphenyl)-2-morpholin-4-ylpurin-6-amine
CID 172467401
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-(4-propan-2-yloxyphenyl)purin-6-amine
CID 172469894
N-(4-Methoxyphenyl)-6-methyl-2-phenyl-5-{[4-(trifluoromethyl)anilino]methyl}pyrimidin-4-amine
CID 139086236
2-N-(1-methylbenzimidazol-2-yl)-6-N-(2-phenoxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-diamine
CID 117083055
2-(6-morpholin-4-yl-3-pyridinyl)-N-(4-phenoxyphenyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-amine
CID 117083748

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]pyrimidine-4,6-diamine;5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]-4-N-(4-methylphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]pyrimidine-4,6-diamine;5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]-4-N-(4-methylphenyl)pyrimidine-4,6-diamine (CID 157427464) is 4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]pyrimidine-4,6-diamine;5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]-4-N-(4-methylphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]pyrimidine-4,6-diamine;5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]-4-N-(4-methylphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]pyrimidine-4,6-diamine;5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]-4-N-(4-methylphenyl)pyrimidine-4,6-diamine is COCc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(C)cc2)n1.COCc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(OC(F)F)cc2)n1.
What is the InChIKey of 4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]pyrimidine-4,6-diamine;5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]-4-N-(4-methylphenyl)pyrimidine-4,6-diamine?
The InChIKey is BQCYZPWEJRPRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O2.C20H19FN6O/c1-30-10-15-26-13-4-2-3-5-14(13)29(15)20-27-17(24)16(21)18(28-20)25-11-6-8-12(9-7-11)31-19(22)23;1-12-7-9-13(10-8-12)23-19-17(21)18(22)25-20(26-19)27-15-6-4-3-5-14(15)24-16(27)11-28-2/h2-9,19H,10H2,1H3,(H3,24,25,27,28);3-10H,11H2,1-2H3,(H3,22,23,25,26).
What are the key properties of 4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]pyrimidine-4,6-diamine;5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]-4-N-(4-methylphenyl)pyrimidine-4,6-diamine?
4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]pyrimidine-4,6-diamine;5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]-4-N-(4-methylphenyl)pyrimidine-4,6-diamine has a molecular weight of 808.80 g/mol, XLogP of 7.76, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]pyrimidine-4,6-diamine;5-fluoro-2-[2-(methoxymethyl)benzimidazol-1-yl]-4-N-(4-methylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 157427464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).