N-butyl-6-[(2-chlorophenyl)methylamino]pyrimidine-4-carboxamide

C16H19ClN4O — CID 109340028

IUPACN-butyl-6-[(2-chlorophenyl)methylamino]pyrimidine-4-carboxamide
SMILESCCCCNC(=O)c1cc(NCc2ccccc2Cl)ncn1
InChIInChI=1S/C16H19ClN4O/c1-2-3-8-18-16(22)14-9-15(21-11-20-14)19-10-12-6-4-5-7-13(12)17/h4-7,9,11H,2-3,8,10H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyPTVCKKWAKNUJCR-UHFFFAOYSA-N
MW318.81 g/mol
LogP3.27
Rot. Bonds7

About N-butyl-6-[(2-chlorophenyl)methylamino]pyrimidine-4-carboxamide

N-butyl-6-[(2-chlorophenyl)methylamino]pyrimidine-4-carboxamide (PubChem CID 109340028) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is N-butyl-6-[(2-chlorophenyl)methylamino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-6-[(2-chlorophenyl)methylamino]pyrimidine-4-carboxamide
PubChem CID109340028
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC NameN-butyl-6-[(2-chlorophenyl)methylamino]pyrimidine-4-carboxamide
SMILESCCCCNC(=O)c1cc(NCc2ccccc2Cl)ncn1
InChIInChI=1S/C16H19ClN4O/c1-2-3-8-18-16(22)14-9-15(21-11-20-14)19-10-12-6-4-5-7-13(12)17/h4-7,9,11H,2-3,8,10H2,1H3,(H,18,22)(H,19,20,21)
InChIKeyPTVCKKWAKNUJCR-UHFFFAOYSA-N
XLogP3.27
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 53.27
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

6-[(2-chlorophenyl)methylamino]-N-(3-phenylpropyl)pyrimidine-4-carboxamide
CID 109348515
6-[(2-fluorophenyl)methylamino]-N-propylpyrimidine-4-carboxamide
CID 109338464
6-[(2-chlorophenyl)methylamino]-2-methyl-N-pentylpyrimidine-4-carboxamide
CID 109369963
6-[(4-chlorophenyl)methylamino]-N-pentylpyrimidine-4-carboxamide
CID 109348691
N-[(2-chlorophenyl)methyl]-6-(3-phenylpropylamino)pyrimidine-4-carboxamide
CID 109348601
N-butyl-6-(3-chloro-2-methylanilino)pyrimidine-4-carboxamide
CID 109340116
6-[2-(2-fluorophenyl)ethylamino]-N-pentylpyrimidine-4-carboxamide
CID 109350857
6-(butylamino)-N-propylpyrimidine-4-carboxamide
CID 109338441
6-[(2-chlorophenyl)methylamino]-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109348543
6-(butylamino)-N-[2-(2-methoxyphenyl)ethyl]pyrimidine-4-carboxamide
CID 109339848
4-[(2-chlorophenyl)methylamino]-N-propylpyridine-2-carboxamide
CID 109201013
6-[(2-chlorophenyl)methylamino]-N-(3,4-difluorophenyl)pyrimidine-4-carboxamide
CID 109348579

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-[(2-chlorophenyl)methylamino]pyrimidine-4-carboxamide?
The IUPAC name of N-butyl-6-[(2-chlorophenyl)methylamino]pyrimidine-4-carboxamide (CID 109340028) is N-butyl-6-[(2-chlorophenyl)methylamino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-butyl-6-[(2-chlorophenyl)methylamino]pyrimidine-4-carboxamide?
The canonical SMILES for N-butyl-6-[(2-chlorophenyl)methylamino]pyrimidine-4-carboxamide is CCCCNC(=O)c1cc(NCc2ccccc2Cl)ncn1.
What is the InChIKey of N-butyl-6-[(2-chlorophenyl)methylamino]pyrimidine-4-carboxamide?
The InChIKey is PTVCKKWAKNUJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O/c1-2-3-8-18-16(22)14-9-15(21-11-20-14)19-10-12-6-4-5-7-13(12)17/h4-7,9,11H,2-3,8,10H2,1H3,(H,18,22)(H,19,20,21).
What are the key properties of N-butyl-6-[(2-chlorophenyl)methylamino]pyrimidine-4-carboxamide?
N-butyl-6-[(2-chlorophenyl)methylamino]pyrimidine-4-carboxamide has a molecular weight of 318.81 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-[(2-chlorophenyl)methylamino]pyrimidine-4-carboxamide is sourced from PubChem (CID 109340028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).