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

C21H17ClF2N6O — CID 122420888

IUPAC6-(6-chloro-2-cyclopropylbenzimidazol-1-yl)-2-N-[4-(difluoromethoxy)phenyl]pyrimidine-2,4-diamine
SMILESNc1cc(-n2c(C3CC3)nc3ccc(Cl)cc32)nc(Nc2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C21H17ClF2N6O/c22-12-3-8-15-16(9-12)30(19(27-15)11-1-2-11)18-10-17(25)28-21(29-18)26-13-4-6-14(7-5-13)31-20(23)24/h3-11,20H,1-2H2,(H3,25,26,28,29)
InChIKeyBHHSOANUXVIOGN-UHFFFAOYSA-N
MW442.86 g/mol
LogP5.27
Rot. Bonds6

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

6-(6-chloro-2-cyclopropylbenzimidazol-1-yl)-2-N-[4-(difluoromethoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 122420888) has the molecular formula C21H17ClF2N6O and a molecular weight of 442.86 g/mol. Its IUPAC name is 6-(6-chloro-2-cyclopropylbenzimidazol-1-yl)-2-N-[4-(difluoromethoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(6-chloro-2-cyclopropylbenzimidazol-1-yl)-2-N-[4-(difluoromethoxy)phenyl]pyrimidine-2,4-diamine
PubChem CID122420888
Molecular FormulaC21H17ClF2N6O
Molecular Weight442.86 g/mol
Exact Mass442.11
IUPAC Name6-(6-chloro-2-cyclopropylbenzimidazol-1-yl)-2-N-[4-(difluoromethoxy)phenyl]pyrimidine-2,4-diamine
SMILESNc1cc(-n2c(C3CC3)nc3ccc(Cl)cc32)nc(Nc2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C21H17ClF2N6O/c22-12-3-8-15-16(9-12)30(19(27-15)11-1-2-11)18-10-17(25)28-21(29-18)26-13-4-6-14(7-5-13)31-20(23)24/h3-11,20H,1-2H2,(H3,25,26,28,29)
InChIKeyBHHSOANUXVIOGN-UHFFFAOYSA-N
XLogP5.27
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.86
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(6-chloro-2-cyclopropylbenzimidazol-1-yl)-2-N-[4-(difluoromethoxy)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-(6-chloro-2-cyclopropylbenzimidazol-1-yl)-2-N-[4-(difluoromethoxy)phenyl]pyrimidine-2,4-diamine (CID 122420888) is 6-(6-chloro-2-cyclopropylbenzimidazol-1-yl)-2-N-[4-(difluoromethoxy)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(6-chloro-2-cyclopropylbenzimidazol-1-yl)-2-N-[4-(difluoromethoxy)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-(6-chloro-2-cyclopropylbenzimidazol-1-yl)-2-N-[4-(difluoromethoxy)phenyl]pyrimidine-2,4-diamine is Nc1cc(-n2c(C3CC3)nc3ccc(Cl)cc32)nc(Nc2ccc(OC(F)F)cc2)n1.
What is the InChIKey of 6-(6-chloro-2-cyclopropylbenzimidazol-1-yl)-2-N-[4-(difluoromethoxy)phenyl]pyrimidine-2,4-diamine?
The InChIKey is BHHSOANUXVIOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N6O/c22-12-3-8-15-16(9-12)30(19(27-15)11-1-2-11)18-10-17(25)28-21(29-18)26-13-4-6-14(7-5-13)31-20(23)24/h3-11,20H,1-2H2,(H3,25,26,28,29).
What are the key properties of 6-(6-chloro-2-cyclopropylbenzimidazol-1-yl)-2-N-[4-(difluoromethoxy)phenyl]pyrimidine-2,4-diamine?
6-(6-chloro-2-cyclopropylbenzimidazol-1-yl)-2-N-[4-(difluoromethoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 442.86 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-chloro-2-cyclopropylbenzimidazol-1-yl)-2-N-[4-(difluoromethoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 122420888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).