6-(butylamino)-N-[4-(diethylamino)-2-methylphenyl]-2-methylpyrimidine-4-carboxamide

C21H31N5O — CID 109361727

IUPAC6-(butylamino)-N-[4-(diethylamino)-2-methylphenyl]-2-methylpyrimidine-4-carboxamide
SMILESCCCCNc1cc(C(=O)Nc2ccc(N(CC)CC)cc2C)nc(C)n1
InChIInChI=1S/C21H31N5O/c1-6-9-12-22-20-14-19(23-16(5)24-20)21(27)25-18-11-10-17(13-15(18)4)26(7-2)8-3/h10-11,13-14H,6-9,12H2,1-5H3,(H,25,27)(H,22,23,24)
InChIKeyBISHIDNOLMRSDY-UHFFFAOYSA-N
MW369.51 g/mol
LogP4.40
Rot. Bonds9

About 6-(butylamino)-N-[4-(diethylamino)-2-methylphenyl]-2-methylpyrimidine-4-carboxamide

6-(butylamino)-N-[4-(diethylamino)-2-methylphenyl]-2-methylpyrimidine-4-carboxamide (PubChem CID 109361727) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is 6-(butylamino)-N-[4-(diethylamino)-2-methylphenyl]-2-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(butylamino)-N-[4-(diethylamino)-2-methylphenyl]-2-methylpyrimidine-4-carboxamide
PubChem CID109361727
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC Name6-(butylamino)-N-[4-(diethylamino)-2-methylphenyl]-2-methylpyrimidine-4-carboxamide
SMILESCCCCNc1cc(C(=O)Nc2ccc(N(CC)CC)cc2C)nc(C)n1
InChIInChI=1S/C21H31N5O/c1-6-9-12-22-20-14-19(23-16(5)24-20)21(27)25-18-11-10-17(13-15(18)4)26(7-2)8-3/h10-11,13-14H,6-9,12H2,1-5H3,(H,25,27)(H,22,23,24)
InChIKeyBISHIDNOLMRSDY-UHFFFAOYSA-N
XLogP4.40
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.40
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

6-(butylamino)-N-[4-(diethylamino)-2-methylphenyl]pyridine-3-carboxamide
CID 109151666
N-[4-(diethylamino)-2-methylphenyl]-6-(propylamino)pyrimidine-4-carboxamide
CID 109338428
N-[4-(diethylamino)-2-methylphenyl]-6-methyl-2-(propylamino)pyrimidine-4-carboxamide
CID 109319048
N-tert-butyl-6-[4-(diethylamino)-2-methylanilino]-2-methylpyrimidine-4-carboxamide
CID 109373885
6-(azepan-1-yl)-N-[4-(diethylamino)-2-methylphenyl]-2-methylpyrimidine-4-carboxamide
CID 112847752
N-(2,3-dimethylphenyl)-2-methyl-6-(pentylamino)pyrimidine-4-carboxamide
CID 112846721
N-[4-(diethylamino)phenyl]-6-(2-methoxyethylamino)-2-methylpyrimidine-4-carboxamide
CID 109364760
6-(butylamino)-N-(4-chlorophenyl)-2-methylpyrimidine-4-carboxamide
CID 109361659
6-(butylamino)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpyrimidine-4-carboxamide
CID 109361692
N-(2-chlorophenyl)-2-methyl-6-(pentylamino)pyrimidine-4-carboxamide
CID 112846733
N-(4-bromophenyl)-6-(butylamino)-2-methylpyrimidine-4-carboxamide
CID 109361668
6-(butylamino)-2-methyl-N-[4-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109361683

Frequently Asked Questions

What is the IUPAC name of 6-(butylamino)-N-[4-(diethylamino)-2-methylphenyl]-2-methylpyrimidine-4-carboxamide?
The IUPAC name of 6-(butylamino)-N-[4-(diethylamino)-2-methylphenyl]-2-methylpyrimidine-4-carboxamide (CID 109361727) is 6-(butylamino)-N-[4-(diethylamino)-2-methylphenyl]-2-methylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(butylamino)-N-[4-(diethylamino)-2-methylphenyl]-2-methylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(butylamino)-N-[4-(diethylamino)-2-methylphenyl]-2-methylpyrimidine-4-carboxamide is CCCCNc1cc(C(=O)Nc2ccc(N(CC)CC)cc2C)nc(C)n1.
What is the InChIKey of 6-(butylamino)-N-[4-(diethylamino)-2-methylphenyl]-2-methylpyrimidine-4-carboxamide?
The InChIKey is BISHIDNOLMRSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O/c1-6-9-12-22-20-14-19(23-16(5)24-20)21(27)25-18-11-10-17(13-15(18)4)26(7-2)8-3/h10-11,13-14H,6-9,12H2,1-5H3,(H,25,27)(H,22,23,24).
What are the key properties of 6-(butylamino)-N-[4-(diethylamino)-2-methylphenyl]-2-methylpyrimidine-4-carboxamide?
6-(butylamino)-N-[4-(diethylamino)-2-methylphenyl]-2-methylpyrimidine-4-carboxamide has a molecular weight of 369.51 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butylamino)-N-[4-(diethylamino)-2-methylphenyl]-2-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109361727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).