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

C19H15ClF2N6O — CID 74766714

IUPAC2-(5-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]pyrimidine-4,6-diamine
SMILESCc1nc2cc(Cl)ccc2n1-c1nc(N)cc(Nc2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C19H15ClF2N6O/c1-10-24-14-8-11(20)2-7-15(14)28(10)19-26-16(23)9-17(27-19)25-12-3-5-13(6-4-12)29-18(21)22/h2-9,18H,1H3,(H3,23,25,26,27)
InChIKeyXRBJDNPHEGJDQG-UHFFFAOYSA-N
MW416.82 g/mol
LogP4.70
Rot. Bonds5

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

2-(5-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]pyrimidine-4,6-diamine (PubChem CID 74766714) has the molecular formula C19H15ClF2N6O and a molecular weight of 416.82 g/mol. Its IUPAC name is 2-(5-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-(5-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]pyrimidine-4,6-diamine
PubChem CID74766714
Molecular FormulaC19H15ClF2N6O
Molecular Weight416.82 g/mol
Exact Mass416.10
IUPAC Name2-(5-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]pyrimidine-4,6-diamine
SMILESCc1nc2cc(Cl)ccc2n1-c1nc(N)cc(Nc2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C19H15ClF2N6O/c1-10-24-14-8-11(20)2-7-15(14)28(10)19-26-16(23)9-17(27-19)25-12-3-5-13(6-4-12)29-18(21)22/h2-9,18H,1H3,(H3,23,25,26,27)
InChIKeyXRBJDNPHEGJDQG-UHFFFAOYSA-N
XLogP4.70
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.82
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-(5-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]pyrimidine-4,6-diamine (CID 74766714) is 2-(5-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-(5-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-(5-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]pyrimidine-4,6-diamine is Cc1nc2cc(Cl)ccc2n1-c1nc(N)cc(Nc2ccc(OC(F)F)cc2)n1.
What is the InChIKey of 2-(5-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]pyrimidine-4,6-diamine?
The InChIKey is XRBJDNPHEGJDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N6O/c1-10-24-14-8-11(20)2-7-15(14)28(10)19-26-16(23)9-17(27-19)25-12-3-5-13(6-4-12)29-18(21)22/h2-9,18H,1H3,(H3,23,25,26,27).
What are the key properties of 2-(5-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]pyrimidine-4,6-diamine?
2-(5-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]pyrimidine-4,6-diamine has a molecular weight of 416.82 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 74766714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).