N-[3-(benzimidazol-1-ylmethyl)phenyl]-6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-amine

C25H20FN5O — CID 67252538

IUPACN-[3-(benzimidazol-1-ylmethyl)phenyl]-6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-amine
SMILESCOc1cc(F)ccc1-c1cc(Nc2cccc(Cn3cnc4ccccc43)c2)ncn1
InChIInChI=1S/C25H20FN5O/c1-32-24-12-18(26)9-10-20(24)22-13-25(28-15-27-22)30-19-6-4-5-17(11-19)14-31-16-29-21-7-2-3-8-23(21)31/h2-13,15-16H,14H2,1H3,(H,27,28,30)
InChIKeyVSZNGYHCQDPZRC-UHFFFAOYSA-N
MW425.47 g/mol
LogP5.43
Rot. Bonds6

About N-[3-(benzimidazol-1-ylmethyl)phenyl]-6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-amine

N-[3-(benzimidazol-1-ylmethyl)phenyl]-6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-amine (PubChem CID 67252538) has the molecular formula C25H20FN5O and a molecular weight of 425.47 g/mol. Its IUPAC name is N-[3-(benzimidazol-1-ylmethyl)phenyl]-6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-(benzimidazol-1-ylmethyl)phenyl]-6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-amine
PubChem CID67252538
Molecular FormulaC25H20FN5O
Molecular Weight425.47 g/mol
Exact Mass425.17
IUPAC NameN-[3-(benzimidazol-1-ylmethyl)phenyl]-6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-amine
SMILESCOc1cc(F)ccc1-c1cc(Nc2cccc(Cn3cnc4ccccc43)c2)ncn1
InChIInChI=1S/C25H20FN5O/c1-32-24-12-18(26)9-10-20(24)22-13-25(28-15-27-22)30-19-6-4-5-17(11-19)14-31-16-29-21-7-2-3-8-23(21)31/h2-13,15-16H,14H2,1H3,(H,27,28,30)
InChIKeyVSZNGYHCQDPZRC-UHFFFAOYSA-N
XLogP5.43
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.47
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[[6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 67609910
N-[[3-[[6-(4-fluoro-2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]-1H-benzimidazol-2-amine
CID 67260888
1-[3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]-N-propylmethanesulfonamide
CID 58550533
N-[[3-[[6-(4-chloro-2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]methanesulfonamide
CID 70816762
6-bromo-1-[(3-fluorophenyl)methyl]-5-methoxybenzimidazole
CID 90415326
6-(4-fluoro-2-methoxyphenyl)-N-[6-fluoro-4-(methylsulfinylmethyl)-2-pyridinyl]pyrimidin-4-amine
CID 123684441
2,6-dichloro-N-[[3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]benzenesulfonamide
CID 53257344
benzyl-[[2-methoxy-5-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]azanium
CID 144580791
N-(3-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]imidazo[4,5-c]pyridin-6-amine
CID 71447822
N-[3-(tert-butylsulfonylmethyl)phenyl]-4-(4-fluoro-2-methoxyphenyl)-1,3,5-triazin-2-amine
CID 66576431
N-[[3-[[6-(2-propan-2-yloxyphenyl)pyrimidin-4-yl]amino]phenyl]methyl]methanesulfonamide
CID 67259665
N-(2-methoxyethyl)-3-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide
CID 68913146

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzimidazol-1-ylmethyl)phenyl]-6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-amine?
The IUPAC name of N-[3-(benzimidazol-1-ylmethyl)phenyl]-6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-amine (CID 67252538) is N-[3-(benzimidazol-1-ylmethyl)phenyl]-6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-amine.
What is the SMILES notation for N-[3-(benzimidazol-1-ylmethyl)phenyl]-6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-amine?
The canonical SMILES for N-[3-(benzimidazol-1-ylmethyl)phenyl]-6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-amine is COc1cc(F)ccc1-c1cc(Nc2cccc(Cn3cnc4ccccc43)c2)ncn1.
What is the InChIKey of N-[3-(benzimidazol-1-ylmethyl)phenyl]-6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-amine?
The InChIKey is VSZNGYHCQDPZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O/c1-32-24-12-18(26)9-10-20(24)22-13-25(28-15-27-22)30-19-6-4-5-17(11-19)14-31-16-29-21-7-2-3-8-23(21)31/h2-13,15-16H,14H2,1H3,(H,27,28,30).
What are the key properties of N-[3-(benzimidazol-1-ylmethyl)phenyl]-6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-amine?
N-[3-(benzimidazol-1-ylmethyl)phenyl]-6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-amine has a molecular weight of 425.47 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzimidazol-1-ylmethyl)phenyl]-6-(4-fluoro-2-methoxyphenyl)pyrimidin-4-amine is sourced from PubChem (CID 67252538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).