[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone

C21H29N5O — CID 112853813

IUPAC[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCC(C)CCNc1cc(C(=O)N2CCN(C)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C21H29N5O/c1-16(2)9-10-22-19-15-18(21(27)26-13-11-25(3)12-14-26)23-20(24-19)17-7-5-4-6-8-17/h4-8,15-16H,9-14H2,1-3H3,(H,22,23,24)
InChIKeyAKYIOOCEPLUGLI-UHFFFAOYSA-N
MW367.50 g/mol
LogP2.99
Rot. Bonds6

About [6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone

[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 112853813) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is [6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID112853813
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCC(C)CCNc1cc(C(=O)N2CCN(C)CC2)nc(-c2ccccc2)n1
InChIInChI=1S/C21H29N5O/c1-16(2)9-10-22-19-15-18(21(27)26-13-11-25(3)12-14-26)23-20(24-19)17-7-5-4-6-8-17/h4-8,15-16H,9-14H2,1-3H3,(H,22,23,24)
InChIKeyAKYIOOCEPLUGLI-UHFFFAOYSA-N
XLogP2.99
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

azepan-1-yl-[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]methanone
CID 112854359
[6-(cyclopentylamino)-2-phenylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 112852804
[6-(2-methylpropylamino)-2-phenylpyrimidin-4-yl]-morpholin-4-ylmethanone
CID 112852347
(4-methylpiperidin-1-yl)-[6-(2-methylpropylamino)-2-phenylpyrimidin-4-yl]methanone
CID 112852344
[6-(butylamino)-2-phenylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 112852230
morpholin-4-yl-[2-phenyl-6-(propylamino)pyrimidin-4-yl]methanone
CID 112851244
azepan-1-yl-[6-(3-methoxypropylamino)-2-phenylpyrimidin-4-yl]methanone
CID 112853312
1-[4-[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 112851714
[6-(cyclopropylamino)-2-phenylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 112851698
[2-methyl-6-(2-methylpropylamino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109361943
6-(2-methoxyethylamino)-N-(3-methylbutyl)-2-phenylpyrimidine-4-carboxamide
CID 112853132
N-(2-methylpropyl)-6-(2-morpholin-4-ylethylamino)-2-phenylpyrimidine-4-carboxamide
CID 112852426

Frequently Asked Questions

What is the IUPAC name of [6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone (CID 112853813) is [6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone is CC(C)CCNc1cc(C(=O)N2CCN(C)CC2)nc(-c2ccccc2)n1.
What is the InChIKey of [6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is AKYIOOCEPLUGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-16(2)9-10-22-19-15-18(21(27)26-13-11-25(3)12-14-26)23-20(24-19)17-7-5-4-6-8-17/h4-8,15-16H,9-14H2,1-3H3,(H,22,23,24).
What are the key properties of [6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone?
[6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 367.50 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-methylbutylamino)-2-phenylpyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 112853813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).