N-[4-(diethylamino)-2-methylphenyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide

C21H31N5O — CID 109311841

IUPACN-[4-(diethylamino)-2-methylphenyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2ccnc(NCCC(C)C)n2)c(C)c1
InChIInChI=1S/C21H31N5O/c1-6-26(7-2)17-8-9-18(16(5)14-17)24-20(27)19-11-13-23-21(25-19)22-12-10-15(3)4/h8-9,11,13-15H,6-7,10,12H2,1-5H3,(H,24,27)(H,22,23,25)
InChIKeyXVRSGHDAZQNPJJ-UHFFFAOYSA-N
MW369.51 g/mol
LogP4.34
Rot. Bonds9

About N-[4-(diethylamino)-2-methylphenyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide

N-[4-(diethylamino)-2-methylphenyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide (PubChem CID 109311841) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is N-[4-(diethylamino)-2-methylphenyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(diethylamino)-2-methylphenyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide
PubChem CID109311841
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC NameN-[4-(diethylamino)-2-methylphenyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)c2ccnc(NCCC(C)C)n2)c(C)c1
InChIInChI=1S/C21H31N5O/c1-6-26(7-2)17-8-9-18(16(5)14-17)24-20(27)19-11-13-23-21(25-19)22-12-10-15(3)4/h8-9,11,13-15H,6-7,10,12H2,1-5H3,(H,24,27)(H,22,23,25)
InChIKeyXVRSGHDAZQNPJJ-UHFFFAOYSA-N
XLogP4.34
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 ≤ 54.34
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

N-[4-(diethylamino)-2-methylphenyl]-2-[2-(dimethylamino)ethylamino]pyrimidine-4-carboxamide
CID 109301218
N-(2,4-dimethylphenyl)-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109311752
N-[4-(diethylamino)-2-methylphenyl]-2-(pyridin-2-ylmethylamino)pyrimidine-4-carboxamide
CID 109307014
2-anilino-N-[4-(diethylamino)-2-methylphenyl]pyrimidine-4-carboxamide
CID 109313491
2-(cyclopropylamino)-N-[4-(diethylamino)-2-methylphenyl]pyrimidine-4-carboxamide
CID 109295704
N-(5-chloro-2-methylphenyl)-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109311775
N-[4-(diethylamino)-2-methylphenyl]-4-(2-methylpropylamino)pyridine-2-carboxamide
CID 109203222
N-[4-(diethylamino)-2-methylphenyl]-6-methyl-2-(propylamino)pyrimidine-4-carboxamide
CID 109319048
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109311831
4-(butan-2-ylamino)-N-[4-(diethylamino)-2-methylphenyl]pyridine-2-carboxamide
CID 109203604
2-N-[4-(diethylamino)-2-methylphenyl]-4-N-(2-methylpropyl)pyridine-2,4-dicarboxamide
CID 109079739
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109311840

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-[4-(diethylamino)-2-methylphenyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide (CID 109311841) is N-[4-(diethylamino)-2-methylphenyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[4-(diethylamino)-2-methylphenyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-[4-(diethylamino)-2-methylphenyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide is CCN(CC)c1ccc(NC(=O)c2ccnc(NCCC(C)C)n2)c(C)c1.
What is the InChIKey of N-[4-(diethylamino)-2-methylphenyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide?
The InChIKey is XVRSGHDAZQNPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O/c1-6-26(7-2)17-8-9-18(16(5)14-17)24-20(27)19-11-13-23-21(25-19)22-12-10-15(3)4/h8-9,11,13-15H,6-7,10,12H2,1-5H3,(H,24,27)(H,22,23,25).
What are the key properties of N-[4-(diethylamino)-2-methylphenyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide?
N-[4-(diethylamino)-2-methylphenyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide has a molecular weight of 369.51 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)-2-methylphenyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 109311841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).