4-N-(4-chloro-3-fluorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine

C19H15ClF2N6 — CID 90177204

IUPAC4-N-(4-chloro-3-fluorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine
SMILESCCc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C19H15ClF2N6/c1-2-15-25-13-5-3-4-6-14(13)28(15)19-26-17(23)16(22)18(27-19)24-10-7-8-11(20)12(21)9-10/h3-9H,2H2,1H3,(H3,23,24,26,27)
InChIKeyFTKYBISNKVDOOV-UHFFFAOYSA-N
MW400.82 g/mol
LogP4.64
Rot. Bonds4

About 4-N-(4-chloro-3-fluorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine

4-N-(4-chloro-3-fluorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine (PubChem CID 90177204) has the molecular formula C19H15ClF2N6 and a molecular weight of 400.82 g/mol. Its IUPAC name is 4-N-(4-chloro-3-fluorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-chloro-3-fluorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine
PubChem CID90177204
Molecular FormulaC19H15ClF2N6
Molecular Weight400.82 g/mol
Exact Mass400.10
IUPAC Name4-N-(4-chloro-3-fluorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine
SMILESCCc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(Cl)c(F)c2)n1
InChIInChI=1S/C19H15ClF2N6/c1-2-15-25-13-5-3-4-6-14(13)28(15)19-26-17(23)16(22)18(27-19)24-10-7-8-11(20)12(21)9-10/h3-9H,2H2,1H3,(H3,23,24,26,27)
InChIKeyFTKYBISNKVDOOV-UHFFFAOYSA-N
XLogP4.64
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chloro-3-fluorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-chloro-3-fluorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine (CID 90177204) is 4-N-(4-chloro-3-fluorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-chloro-3-fluorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-chloro-3-fluorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine is CCc1nc2ccccc2n1-c1nc(N)c(F)c(Nc2ccc(Cl)c(F)c2)n1.
What is the InChIKey of 4-N-(4-chloro-3-fluorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine?
The InChIKey is FTKYBISNKVDOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N6/c1-2-15-25-13-5-3-4-6-14(13)28(15)19-26-17(23)16(22)18(27-19)24-10-7-8-11(20)12(21)9-10/h3-9H,2H2,1H3,(H3,23,24,26,27).
What are the key properties of 4-N-(4-chloro-3-fluorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine?
4-N-(4-chloro-3-fluorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine has a molecular weight of 400.82 g/mol, XLogP of 4.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chloro-3-fluorophenyl)-2-(2-ethylbenzimidazol-1-yl)-5-fluoropyrimidine-4,6-diamine is sourced from PubChem (CID 90177204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).