2-(butylamino)-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide

C17H23N5O — CID 109296454

IUPAC2-(butylamino)-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide
SMILESCCCCNc1nccc(C(=O)Nc2ccc(N(C)C)cc2)n1
InChIInChI=1S/C17H23N5O/c1-4-5-11-18-17-19-12-10-15(21-17)16(23)20-13-6-8-14(9-7-13)22(2)3/h6-10,12H,4-5,11H2,1-3H3,(H,20,23)(H,18,19,21)
InChIKeyCXPUPWJXPYJJRW-UHFFFAOYSA-N
MW313.41 g/mol
LogP3.01
Rot. Bonds7

About 2-(butylamino)-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide

2-(butylamino)-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide (PubChem CID 109296454) has the molecular formula C17H23N5O and a molecular weight of 313.41 g/mol. Its IUPAC name is 2-(butylamino)-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(butylamino)-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide
PubChem CID109296454
Molecular FormulaC17H23N5O
Molecular Weight313.41 g/mol
Exact Mass313.19
IUPAC Name2-(butylamino)-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide
SMILESCCCCNc1nccc(C(=O)Nc2ccc(N(C)C)cc2)n1
InChIInChI=1S/C17H23N5O/c1-4-5-11-18-17-19-12-10-15(21-17)16(23)20-13-6-8-14(9-7-13)22(2)3/h6-10,12H,4-5,11H2,1-3H3,(H,20,23)(H,18,19,21)
InChIKeyCXPUPWJXPYJJRW-UHFFFAOYSA-N
XLogP3.01
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(dimethylamino)phenyl]-2-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109311005
N-(4-bromophenyl)-2-(pentylamino)pyrimidine-4-carboxamide
CID 109312014
N-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methylamino]pyrimidine-4-carboxamide
CID 109305595
N-(3-chloro-4-methylphenyl)-2-(pentylamino)pyrimidine-4-carboxamide
CID 109312009
2-[4-(dimethylamino)anilino]-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109314145
6-(butylamino)-N-[4-(dimethylamino)phenyl]pyridazine-3-carboxamide
CID 109110726
methyl 4-[[2-[3-(dimethylamino)propylamino]pyrimidine-4-carbonyl]amino]benzoate
CID 109301809
N-(4-propan-2-yloxyphenyl)-2-(propylamino)pyrimidine-4-carboxamide
CID 109294858
2-(2-chloroanilino)-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide
CID 109316733
2-(butylamino)-N-(2,4-dimethylphenyl)pyrimidine-4-carboxamide
CID 109296399
N-[4-(dimethylamino)phenyl]-6-(pentylamino)pyridazine-3-carboxamide
CID 109125429
N-(3-chloro-4-methylphenyl)-2-(propylamino)pyrimidine-4-carboxamide
CID 109294844

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-(butylamino)-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide (CID 109296454) is 2-(butylamino)-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(butylamino)-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-(butylamino)-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide is CCCCNc1nccc(C(=O)Nc2ccc(N(C)C)cc2)n1.
What is the InChIKey of 2-(butylamino)-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide?
The InChIKey is CXPUPWJXPYJJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-4-5-11-18-17-19-12-10-15(21-17)16(23)20-13-6-8-14(9-7-13)22(2)3/h6-10,12H,4-5,11H2,1-3H3,(H,20,23)(H,18,19,21).
What are the key properties of 2-(butylamino)-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide?
2-(butylamino)-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide has a molecular weight of 313.41 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 109296454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).