4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine

C19H15F3N6O — CID 74766786

IUPAC4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine
SMILESCc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C19H15F3N6O/c1-10-24-13-4-2-3-5-14(13)28(10)19-26-16(23)15(20)17(27-19)25-11-6-8-12(9-7-11)29-18(21)22/h2-9,18H,1H3,(H3,23,25,26,27)
InChIKeyYSZKHVKQHPAPQQ-UHFFFAOYSA-N
MW400.36 g/mol
LogP4.19
Rot. Bonds5

About 4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine

4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine (PubChem CID 74766786) has the molecular formula C19H15F3N6O and a molecular weight of 400.36 g/mol. Its IUPAC name is 4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine
PubChem CID74766786
Molecular FormulaC19H15F3N6O
Molecular Weight400.36 g/mol
Exact Mass400.13
IUPAC Name4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine
SMILESCc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C19H15F3N6O/c1-10-24-13-4-2-3-5-14(13)28(10)19-26-16(23)15(20)17(27-19)25-11-6-8-12(9-7-11)29-18(21)22/h2-9,18H,1H3,(H3,23,25,26,27)
InChIKeyYSZKHVKQHPAPQQ-UHFFFAOYSA-N
XLogP4.19
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine (CID 74766786) is 4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine is Cc1nc2ccccc2n1-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-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine?
The InChIKey is YSZKHVKQHPAPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6O/c1-10-24-13-4-2-3-5-14(13)28(10)19-26-16(23)15(20)17(27-19)25-11-6-8-12(9-7-11)29-18(21)22/h2-9,18H,1H3,(H3,23,25,26,27).
What are the key properties of 4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine?
4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine has a molecular weight of 400.36 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(difluoromethoxy)phenyl]-5-fluoro-2-(2-methylbenzimidazol-1-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 74766786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).