N-butyl-2-[4-(diethylamino)anilino]-N-methylpyrimidine-4-carboxamide

C20H29N5O — CID 109312384

IUPACN-butyl-2-[4-(diethylamino)anilino]-N-methylpyrimidine-4-carboxamide
SMILESCCCCN(C)C(=O)c1ccnc(Nc2ccc(N(CC)CC)cc2)n1
InChIInChI=1S/C20H29N5O/c1-5-8-15-24(4)19(26)18-13-14-21-20(23-18)22-16-9-11-17(12-10-16)25(6-2)7-3/h9-14H,5-8,15H2,1-4H3,(H,21,22,23)
InChIKeyLAJDOCYANRKJTL-UHFFFAOYSA-N
MW355.49 g/mol
LogP3.94
Rot. Bonds9

About N-butyl-2-[4-(diethylamino)anilino]-N-methylpyrimidine-4-carboxamide

N-butyl-2-[4-(diethylamino)anilino]-N-methylpyrimidine-4-carboxamide (PubChem CID 109312384) has the molecular formula C20H29N5O and a molecular weight of 355.49 g/mol. Its IUPAC name is N-butyl-2-[4-(diethylamino)anilino]-N-methylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-2-[4-(diethylamino)anilino]-N-methylpyrimidine-4-carboxamide
PubChem CID109312384
Molecular FormulaC20H29N5O
Molecular Weight355.49 g/mol
Exact Mass355.24
IUPAC NameN-butyl-2-[4-(diethylamino)anilino]-N-methylpyrimidine-4-carboxamide
SMILESCCCCN(C)C(=O)c1ccnc(Nc2ccc(N(CC)CC)cc2)n1
InChIInChI=1S/C20H29N5O/c1-5-8-15-24(4)19(26)18-13-14-21-20(23-18)22-16-9-11-17(12-10-16)25(6-2)7-3/h9-14H,5-8,15H2,1-4H3,(H,21,22,23)
InChIKeyLAJDOCYANRKJTL-UHFFFAOYSA-N
XLogP3.94
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 53.94
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-2-(3-fluoroanilino)-N-methylpyrimidine-4-carboxamide
CID 109312393
2-(3-acetamidoanilino)-N-butyl-N-methylpyrimidine-4-carboxamide
CID 109312376
N-butyl-6-[4-(diethylamino)anilino]-N,2-dimethylpyrimidine-4-carboxamide
CID 112847090
2-[4-(diethylamino)anilino]-N-(3-methylbutyl)pyrimidine-4-carboxamide
CID 109311924
N-cyclopropyl-2-[4-(diethylamino)anilino]pyrimidine-4-carboxamide
CID 109295866
2-N-[4-(diethylamino)phenyl]-4-N,4-N-dipropylpyrimidine-2,4-diamine
CID 112901225
N-butyl-2-(N-ethylanilino)-N-methylpyrimidine-4-carboxamide
CID 109312336
2-(4-bromoanilino)-N,N-diethylpyrimidine-4-carboxamide
CID 109310871
N-butyl-2-(4-ethylanilino)-N,6-dimethylpyrimidine-4-carboxamide
CID 109333659
2-(4-acetamidoanilino)-N-ethyl-N-phenylpyrimidine-4-carboxamide
CID 109315894
2-(4-acetylanilino)-N-methyl-N-(2-pyridin-4-ylethyl)pyrimidine-4-carboxamide
CID 109309090
2-[4-(diethylamino)anilino]-N-(3-methoxyphenyl)pyrimidine-4-carboxamide
CID 109317672

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[4-(diethylamino)anilino]-N-methylpyrimidine-4-carboxamide?
The IUPAC name of N-butyl-2-[4-(diethylamino)anilino]-N-methylpyrimidine-4-carboxamide (CID 109312384) is N-butyl-2-[4-(diethylamino)anilino]-N-methylpyrimidine-4-carboxamide.
What is the SMILES notation for N-butyl-2-[4-(diethylamino)anilino]-N-methylpyrimidine-4-carboxamide?
The canonical SMILES for N-butyl-2-[4-(diethylamino)anilino]-N-methylpyrimidine-4-carboxamide is CCCCN(C)C(=O)c1ccnc(Nc2ccc(N(CC)CC)cc2)n1.
What is the InChIKey of N-butyl-2-[4-(diethylamino)anilino]-N-methylpyrimidine-4-carboxamide?
The InChIKey is LAJDOCYANRKJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O/c1-5-8-15-24(4)19(26)18-13-14-21-20(23-18)22-16-9-11-17(12-10-16)25(6-2)7-3/h9-14H,5-8,15H2,1-4H3,(H,21,22,23).
What are the key properties of N-butyl-2-[4-(diethylamino)anilino]-N-methylpyrimidine-4-carboxamide?
N-butyl-2-[4-(diethylamino)anilino]-N-methylpyrimidine-4-carboxamide has a molecular weight of 355.49 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[4-(diethylamino)anilino]-N-methylpyrimidine-4-carboxamide is sourced from PubChem (CID 109312384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).