6-methyl-2-(3-methylbutylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4-carboxamide

C23H33N5O — CID 109333156

IUPAC6-methyl-2-(3-methylbutylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(N3CCC(C)CC3)cc2)nc(NCCC(C)C)n1
InChIInChI=1S/C23H33N5O/c1-16(2)9-12-24-23-25-18(4)15-21(27-23)22(29)26-19-5-7-20(8-6-19)28-13-10-17(3)11-14-28/h5-8,15-17H,9-14H2,1-4H3,(H,26,29)(H,24,25,27)
InChIKeyFHVGHHYUMMYBLS-UHFFFAOYSA-N
MW395.55 g/mol
LogP4.73
Rot. Bonds7

About 6-methyl-2-(3-methylbutylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4-carboxamide

6-methyl-2-(3-methylbutylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4-carboxamide (PubChem CID 109333156) has the molecular formula C23H33N5O and a molecular weight of 395.55 g/mol. Its IUPAC name is 6-methyl-2-(3-methylbutylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-methyl-2-(3-methylbutylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4-carboxamide
PubChem CID109333156
Molecular FormulaC23H33N5O
Molecular Weight395.55 g/mol
Exact Mass395.27
IUPAC Name6-methyl-2-(3-methylbutylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(N3CCC(C)CC3)cc2)nc(NCCC(C)C)n1
InChIInChI=1S/C23H33N5O/c1-16(2)9-12-24-23-25-18(4)15-21(27-23)22(29)26-19-5-7-20(8-6-19)28-13-10-17(3)11-14-28/h5-8,15-17H,9-14H2,1-4H3,(H,26,29)(H,24,25,27)
InChIKeyFHVGHHYUMMYBLS-UHFFFAOYSA-N
XLogP4.73
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-methyl-N-[4-(4-methylpiperidin-1-yl)phenyl]-2-(propylamino)pyrimidine-4-carboxamide
CID 109319017
6-methyl-N-(3-methylbutyl)-2-[4-(4-methylpiperidin-1-yl)anilino]pyrimidine-4-carboxamide
CID 109333268
2-(3-methylbutylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-5-carboxamide
CID 109263588
6-(3-methylbutylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyridazine-3-carboxamide
CID 109125219
N-(4-fluorophenyl)-6-methyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109333116
N-(3,4-dichlorophenyl)-6-methyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109333175
2-(2-methoxyethylamino)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109323629
N-(3,5-dichlorophenyl)-6-methyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109333178
6-methyl-N-(4-piperidin-1-ylphenyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109320184
6-methyl-2-(3-methylbutylamino)-N-(2,4,6-trimethylphenyl)pyrimidine-4-carboxamide
CID 109333110
N-(3-acetylphenyl)-6-methyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109333144
N-(3-fluorophenyl)-6-methyl-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109333161

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(3-methylbutylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-methyl-2-(3-methylbutylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4-carboxamide (CID 109333156) is 6-methyl-2-(3-methylbutylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-methyl-2-(3-methylbutylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-methyl-2-(3-methylbutylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4-carboxamide is Cc1cc(C(=O)Nc2ccc(N3CCC(C)CC3)cc2)nc(NCCC(C)C)n1.
What is the InChIKey of 6-methyl-2-(3-methylbutylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4-carboxamide?
The InChIKey is FHVGHHYUMMYBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O/c1-16(2)9-12-24-23-25-18(4)15-21(27-23)22(29)26-19-5-7-20(8-6-19)28-13-10-17(3)11-14-28/h5-8,15-17H,9-14H2,1-4H3,(H,26,29)(H,24,25,27).
What are the key properties of 6-methyl-2-(3-methylbutylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4-carboxamide?
6-methyl-2-(3-methylbutylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4-carboxamide has a molecular weight of 395.55 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(3-methylbutylamino)-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 109333156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).