2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine

C21H19FN6O — CID 74767018

IUPAC2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2nc(-n3c(C4CC4)nc4ccccc43)nc(N)c2F)cc1
InChIInChI=1S/C21H19FN6O/c1-29-14-10-8-13(9-11-14)24-19-17(22)18(23)26-21(27-19)28-16-5-3-2-4-15(16)25-20(28)12-6-7-12/h2-5,8-12H,6-7H2,1H3,(H3,23,24,26,27)
InChIKeyAUIOXUNJCKKPBR-UHFFFAOYSA-N
MW390.42 g/mol
LogP4.17
Rot. Bonds5

About 2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine

2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine (PubChem CID 74767018) has the molecular formula C21H19FN6O and a molecular weight of 390.42 g/mol. Its IUPAC name is 2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine
PubChem CID74767018
Molecular FormulaC21H19FN6O
Molecular Weight390.42 g/mol
Exact Mass390.16
IUPAC Name2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine
SMILESCOc1ccc(Nc2nc(-n3c(C4CC4)nc4ccccc43)nc(N)c2F)cc1
InChIInChI=1S/C21H19FN6O/c1-29-14-10-8-13(9-11-14)24-19-17(22)18(23)26-21(27-19)28-16-5-3-2-4-15(16)25-20(28)12-6-7-12/h2-5,8-12H,6-7H2,1H3,(H3,23,24,26,27)
InChIKeyAUIOXUNJCKKPBR-UHFFFAOYSA-N
XLogP4.17
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine (CID 74767018) is 2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine is COc1ccc(Nc2nc(-n3c(C4CC4)nc4ccccc43)nc(N)c2F)cc1.
What is the InChIKey of 2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine?
The InChIKey is AUIOXUNJCKKPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O/c1-29-14-10-8-13(9-11-14)24-19-17(22)18(23)26-21(27-19)28-16-5-3-2-4-15(16)25-20(28)12-6-7-12/h2-5,8-12H,6-7H2,1H3,(H3,23,24,26,27).
What are the key properties of 2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine?
2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine has a molecular weight of 390.42 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropylbenzimidazol-1-yl)-5-fluoro-4-N-(4-methoxyphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 74767018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).