N-butyl-6-[4-(diethylamino)anilino]-N,2-dimethylpyrimidine-4-carboxamide

C21H31N5O — CID 112847090

IUPACN-butyl-6-[4-(diethylamino)anilino]-N,2-dimethylpyrimidine-4-carboxamide
SMILESCCCCN(C)C(=O)c1cc(Nc2ccc(N(CC)CC)cc2)nc(C)n1
InChIInChI=1S/C21H31N5O/c1-6-9-14-25(5)21(27)19-15-20(23-16(4)22-19)24-17-10-12-18(13-11-17)26(7-2)8-3/h10-13,15H,6-9,14H2,1-5H3,(H,22,23,24)
InChIKeyDGZSFFUCBBXNKO-UHFFFAOYSA-N
MW369.51 g/mol
LogP4.25
Rot. Bonds9

About N-butyl-6-[4-(diethylamino)anilino]-N,2-dimethylpyrimidine-4-carboxamide

N-butyl-6-[4-(diethylamino)anilino]-N,2-dimethylpyrimidine-4-carboxamide (PubChem CID 112847090) has the molecular formula C21H31N5O and a molecular weight of 369.51 g/mol. Its IUPAC name is N-butyl-6-[4-(diethylamino)anilino]-N,2-dimethylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-6-[4-(diethylamino)anilino]-N,2-dimethylpyrimidine-4-carboxamide
PubChem CID112847090
Molecular FormulaC21H31N5O
Molecular Weight369.51 g/mol
Exact Mass369.25
IUPAC NameN-butyl-6-[4-(diethylamino)anilino]-N,2-dimethylpyrimidine-4-carboxamide
SMILESCCCCN(C)C(=O)c1cc(Nc2ccc(N(CC)CC)cc2)nc(C)n1
InChIInChI=1S/C21H31N5O/c1-6-9-14-25(5)21(27)19-15-20(23-16(4)22-19)24-17-10-12-18(13-11-17)26(7-2)8-3/h10-13,15H,6-9,14H2,1-5H3,(H,22,23,24)
InChIKeyDGZSFFUCBBXNKO-UHFFFAOYSA-N
XLogP4.25
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.25
H-Bond Donors ≤ 51
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-butyl-6-(4-fluoroanilino)-N,2-dimethylpyrimidine-4-carboxamide
CID 112847053
N-butyl-6-(4-tert-butylanilino)-N,2-dimethylpyrimidine-4-carboxamide
CID 112847051
N-butyl-N,2-dimethyl-6-(3-methylanilino)pyrimidine-4-carboxamide
CID 112847031
6-anilino-N-[4-(diethylamino)phenyl]-2-methylpyrimidine-4-carboxamide
CID 112847912
N-butyl-N,2-dimethyl-6-(pentylamino)pyrimidine-4-carboxamide
CID 112846701
N-butyl-2-[4-(diethylamino)anilino]-N-methylpyrimidine-4-carboxamide
CID 109312384
N-butyl-6-(2,5-dichloroanilino)-N,2-dimethylpyrimidine-4-carboxamide
CID 112847113
N-butyl-6-[4-(dimethylamino)anilino]-N-methylpyrimidine-4-carboxamide
CID 109354803
N-butyl-6-(2-methoxy-5-methylanilino)-N,2-dimethylpyrimidine-4-carboxamide
CID 112847072
methyl 2-[[6-[butyl(methyl)carbamoyl]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112847085
6-(benzylamino)-N-butyl-N,2-dimethylpyrimidine-4-carboxamide
CID 109368269
2-methyl-6-(4-methylanilino)-N,N-dipropylpyrimidine-4-carboxamide
CID 112847563

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-[4-(diethylamino)anilino]-N,2-dimethylpyrimidine-4-carboxamide?
The IUPAC name of N-butyl-6-[4-(diethylamino)anilino]-N,2-dimethylpyrimidine-4-carboxamide (CID 112847090) is N-butyl-6-[4-(diethylamino)anilino]-N,2-dimethylpyrimidine-4-carboxamide.
What is the SMILES notation for N-butyl-6-[4-(diethylamino)anilino]-N,2-dimethylpyrimidine-4-carboxamide?
The canonical SMILES for N-butyl-6-[4-(diethylamino)anilino]-N,2-dimethylpyrimidine-4-carboxamide is CCCCN(C)C(=O)c1cc(Nc2ccc(N(CC)CC)cc2)nc(C)n1.
What is the InChIKey of N-butyl-6-[4-(diethylamino)anilino]-N,2-dimethylpyrimidine-4-carboxamide?
The InChIKey is DGZSFFUCBBXNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O/c1-6-9-14-25(5)21(27)19-15-20(23-16(4)22-19)24-17-10-12-18(13-11-17)26(7-2)8-3/h10-13,15H,6-9,14H2,1-5H3,(H,22,23,24).
What are the key properties of N-butyl-6-[4-(diethylamino)anilino]-N,2-dimethylpyrimidine-4-carboxamide?
N-butyl-6-[4-(diethylamino)anilino]-N,2-dimethylpyrimidine-4-carboxamide has a molecular weight of 369.51 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-[4-(diethylamino)anilino]-N,2-dimethylpyrimidine-4-carboxamide is sourced from PubChem (CID 112847090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).