2-(4-methylanilino)-N-pentylpyrimidine-4-carboxamide

C17H22N4O — CID 109312095

IUPAC2-(4-methylanilino)-N-pentylpyrimidine-4-carboxamide
SMILESCCCCCNC(=O)c1ccnc(Nc2ccc(C)cc2)n1
InChIInChI=1S/C17H22N4O/c1-3-4-5-11-18-16(22)15-10-12-19-17(21-15)20-14-8-6-13(2)7-9-14/h6-10,12H,3-5,11H2,1-2H3,(H,18,22)(H,19,20,21)
InChIKeyDBSZKEPBPAXHBK-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.45
Rot. Bonds7

About 2-(4-methylanilino)-N-pentylpyrimidine-4-carboxamide

2-(4-methylanilino)-N-pentylpyrimidine-4-carboxamide (PubChem CID 109312095) has the molecular formula C17H22N4O and a molecular weight of 298.39 g/mol. Its IUPAC name is 2-(4-methylanilino)-N-pentylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(4-methylanilino)-N-pentylpyrimidine-4-carboxamide
PubChem CID109312095
Molecular FormulaC17H22N4O
Molecular Weight298.39 g/mol
Exact Mass298.18
IUPAC Name2-(4-methylanilino)-N-pentylpyrimidine-4-carboxamide
SMILESCCCCCNC(=O)c1ccnc(Nc2ccc(C)cc2)n1
InChIInChI=1S/C17H22N4O/c1-3-4-5-11-18-16(22)15-10-12-19-17(21-15)20-14-8-6-13(2)7-9-14/h6-10,12H,3-5,11H2,1-2H3,(H,18,22)(H,19,20,21)
InChIKeyDBSZKEPBPAXHBK-UHFFFAOYSA-N
XLogP3.45
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloroanilino)-N-pentylpyrimidine-4-carboxamide
CID 109312120
2-(3-chloro-4-methylanilino)-N-pentylpyrimidine-4-carboxamide
CID 109312124
2-(3,4-dichloroanilino)-N-pentylpyrimidine-4-carboxamide
CID 109312180
2-(2-bromo-4-methylanilino)-N-pentylpyrimidine-4-carboxamide
CID 109312167
2-(3,5-dimethoxyanilino)-N-hexylpyrimidine-4-carboxamide
CID 143493343
2-(4-chloroanilino)-N-propylpyrimidine-4-carboxamide
CID 109295039
N-[2-(4-methoxyphenoxy)ethyl]-2-(4-methylanilino)pyrimidine-4-carboxamide
CID 109311143
2-(2-bromo-4-methylanilino)-N-butylpyrimidine-4-carboxamide
CID 109296661
N-butyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-4-carboxamide
CID 109296654
2-(4-chloro-2-methylanilino)-N-pentylpyrimidine-4-carboxamide
CID 109312123
N-butan-2-yl-2-(4-methylanilino)pyrimidine-4-carboxamide
CID 109297361
2-(4-acetamidoanilino)-N-[3-(dimethylamino)propyl]pyrimidine-4-carboxamide
CID 109301975

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylanilino)-N-pentylpyrimidine-4-carboxamide?
The IUPAC name of 2-(4-methylanilino)-N-pentylpyrimidine-4-carboxamide (CID 109312095) is 2-(4-methylanilino)-N-pentylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-(4-methylanilino)-N-pentylpyrimidine-4-carboxamide?
The canonical SMILES for 2-(4-methylanilino)-N-pentylpyrimidine-4-carboxamide is CCCCCNC(=O)c1ccnc(Nc2ccc(C)cc2)n1.
What is the InChIKey of 2-(4-methylanilino)-N-pentylpyrimidine-4-carboxamide?
The InChIKey is DBSZKEPBPAXHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O/c1-3-4-5-11-18-16(22)15-10-12-19-17(21-15)20-14-8-6-13(2)7-9-14/h6-10,12H,3-5,11H2,1-2H3,(H,18,22)(H,19,20,21).
What are the key properties of 2-(4-methylanilino)-N-pentylpyrimidine-4-carboxamide?
2-(4-methylanilino)-N-pentylpyrimidine-4-carboxamide has a molecular weight of 298.39 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylanilino)-N-pentylpyrimidine-4-carboxamide is sourced from PubChem (CID 109312095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).