[6-(4-chloroanilino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone

C21H19ClN4O — CID 112852770

IUPAC[6-(4-chloroanilino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(Nc2ccc(Cl)cc2)nc(-c2ccccc2)n1)N1CCCC1
InChIInChI=1S/C21H19ClN4O/c22-16-8-10-17(11-9-16)23-19-14-18(21(27)26-12-4-5-13-26)24-20(25-19)15-6-2-1-3-7-15/h1-3,6-11,14H,4-5,12-13H2,(H,23,24,25)
InChIKeyBNIUQXHMSXRAII-UHFFFAOYSA-N
MW378.86 g/mol
LogP4.78
Rot. Bonds4

About [6-(4-chloroanilino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone

[6-(4-chloroanilino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 112852770) has the molecular formula C21H19ClN4O and a molecular weight of 378.86 g/mol. Its IUPAC name is [6-(4-chloroanilino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[6-(4-chloroanilino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID112852770
Molecular FormulaC21H19ClN4O
Molecular Weight378.86 g/mol
Exact Mass378.12
IUPAC Name[6-(4-chloroanilino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(Nc2ccc(Cl)cc2)nc(-c2ccccc2)n1)N1CCCC1
InChIInChI=1S/C21H19ClN4O/c22-16-8-10-17(11-9-16)23-19-14-18(21(27)26-12-4-5-13-26)24-20(25-19)15-6-2-1-3-7-15/h1-3,6-11,14H,4-5,12-13H2,(H,23,24,25)
InChIKeyBNIUQXHMSXRAII-UHFFFAOYSA-N
XLogP4.78
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[6-(4-chloroanilino)-2-phenylpyrimidin-4-yl]-morpholin-4-ylmethanone
CID 112853517
[6-(4-methylanilino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 112852761
[6-[4-(dimethylamino)anilino]-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 112852780
[6-(1,3-benzodioxol-5-ylamino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 112852782
(6-anilino-2-phenylpyrimidin-4-yl)-(4-methylpiperidin-1-yl)methanone
CID 112853073
3-[[2-phenyl-6-(piperidine-1-carbonyl)pyrimidin-4-yl]amino]benzonitrile
CID 112852979
[6-(cyclopropylamino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 112851698
[6-[(5-methyl-1,2-oxazol-3-yl)amino]-2-phenylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 112852983
(2-phenyl-6-pyrrolidin-1-ylpyrimidin-4-yl)-pyrrolidin-1-ylmethanone
CID 112852618
azepan-1-yl-[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]methanone
CID 112854359
azepan-1-yl-[6-(3-methoxypropylamino)-2-phenylpyrimidin-4-yl]methanone
CID 112853312
[6-(3-methoxyanilino)-2-phenylpyrimidin-4-yl]-morpholin-4-ylmethanone
CID 112853519

Frequently Asked Questions

What is the IUPAC name of [6-(4-chloroanilino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [6-(4-chloroanilino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone (CID 112852770) is [6-(4-chloroanilino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [6-(4-chloroanilino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [6-(4-chloroanilino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone is O=C(c1cc(Nc2ccc(Cl)cc2)nc(-c2ccccc2)n1)N1CCCC1.
What is the InChIKey of [6-(4-chloroanilino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is BNIUQXHMSXRAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O/c22-16-8-10-17(11-9-16)23-19-14-18(21(27)26-12-4-5-13-26)24-20(25-19)15-6-2-1-3-7-15/h1-3,6-11,14H,4-5,12-13H2,(H,23,24,25).
What are the key properties of [6-(4-chloroanilino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone?
[6-(4-chloroanilino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 378.86 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-chloroanilino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 112852770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).