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

C19H13ClF4N6 — CID 90178404

IUPAC2-(5-chloro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESCc1nc2cc(Cl)ccc2n1-c1nc(N)c(F)c(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H13ClF4N6/c1-9-26-13-8-11(20)4-7-14(13)30(9)18-28-16(25)15(21)17(29-18)27-12-5-2-10(3-6-12)19(22,23)24/h2-8H,1H3,(H3,25,27,28,29)
InChIKeyWDCLEYPIKDXQQR-UHFFFAOYSA-N
MW436.80 g/mol
LogP5.26
Rot. Bonds3

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

2-(5-chloro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (PubChem CID 90178404) has the molecular formula C19H13ClF4N6 and a molecular weight of 436.80 g/mol. Its IUPAC name is 2-(5-chloro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-(5-chloro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
PubChem CID90178404
Molecular FormulaC19H13ClF4N6
Molecular Weight436.80 g/mol
Exact Mass436.08
IUPAC Name2-(5-chloro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESCc1nc2cc(Cl)ccc2n1-c1nc(N)c(F)c(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C19H13ClF4N6/c1-9-26-13-8-11(20)4-7-14(13)30(9)18-28-16(25)15(21)17(29-18)27-12-5-2-10(3-6-12)19(22,23)24/h2-8H,1H3,(H3,25,27,28,29)
InChIKeyWDCLEYPIKDXQQR-UHFFFAOYSA-N
XLogP5.26
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.80
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-(5-chloro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (CID 90178404) is 2-(5-chloro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-(5-chloro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-(5-chloro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is Cc1nc2cc(Cl)ccc2n1-c1nc(N)c(F)c(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-(5-chloro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The InChIKey is WDCLEYPIKDXQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF4N6/c1-9-26-13-8-11(20)4-7-14(13)30(9)18-28-16(25)15(21)17(29-18)27-12-5-2-10(3-6-12)19(22,23)24/h2-8H,1H3,(H3,25,27,28,29).
What are the key properties of 2-(5-chloro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
2-(5-chloro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine has a molecular weight of 436.80 g/mol, XLogP of 5.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methylbenzimidazol-1-yl)-5-fluoro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 90178404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).