N-[1-[(5-chloro-2-pyridinyl)amino]butan-2-yl]-N,2-dimethyl-5-(triazol-2-yl)pyrimidine-4-carboxamide

C18H21ClN8O — CID 131985588

IUPACN-[1-[(5-chloro-2-pyridinyl)amino]butan-2-yl]-N,2-dimethyl-5-(triazol-2-yl)pyrimidine-4-carboxamide
SMILESCCC(CNc1ccc(Cl)cn1)N(C)C(=O)c1nc(C)ncc1-n1nccn1
InChIInChI=1S/C18H21ClN8O/c1-4-14(10-22-16-6-5-13(19)9-21-16)26(3)18(28)17-15(11-20-12(2)25-17)27-23-7-8-24-27/h5-9,11,14H,4,10H2,1-3H3,(H,21,22)
InChIKeyKXMLDXKZFZNZHH-UHFFFAOYSA-N
MW400.87 g/mol
LogP2.38
Rot. Bonds7

About N-[1-[(5-chloro-2-pyridinyl)amino]butan-2-yl]-N,2-dimethyl-5-(triazol-2-yl)pyrimidine-4-carboxamide

N-[1-[(5-chloro-2-pyridinyl)amino]butan-2-yl]-N,2-dimethyl-5-(triazol-2-yl)pyrimidine-4-carboxamide (PubChem CID 131985588) has the molecular formula C18H21ClN8O and a molecular weight of 400.87 g/mol. Its IUPAC name is N-[1-[(5-chloro-2-pyridinyl)amino]butan-2-yl]-N,2-dimethyl-5-(triazol-2-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(5-chloro-2-pyridinyl)amino]butan-2-yl]-N,2-dimethyl-5-(triazol-2-yl)pyrimidine-4-carboxamide
PubChem CID131985588
Molecular FormulaC18H21ClN8O
Molecular Weight400.87 g/mol
Exact Mass400.15
IUPAC NameN-[1-[(5-chloro-2-pyridinyl)amino]butan-2-yl]-N,2-dimethyl-5-(triazol-2-yl)pyrimidine-4-carboxamide
SMILESCCC(CNc1ccc(Cl)cn1)N(C)C(=O)c1nc(C)ncc1-n1nccn1
InChIInChI=1S/C18H21ClN8O/c1-4-14(10-22-16-6-5-13(19)9-21-16)26(3)18(28)17-15(11-20-12(2)25-17)27-23-7-8-24-27/h5-9,11,14H,4,10H2,1-3H3,(H,21,22)
InChIKeyKXMLDXKZFZNZHH-UHFFFAOYSA-N
XLogP2.38
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.87
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-[(5-chloro-2-pyridinyl)amino]butan-2-yl]-N,5-dimethyl-2-(triazol-2-yl)benzamide
CID 118917706
6-[2-[[5-chloro-2-(triazol-2-yl)benzoyl]-methylamino]butylamino]pyridine-3-carboxylic acid
CID 118917724
N-[1-[(5-chloro-2-pyridinyl)amino]butan-2-yl]-N,5-dimethyl-2-morpholin-4-ylbenzamide
CID 118917725
5-chloro-N-methyl-2-(triazol-2-yl)-N-[1-[[6-(trifluoromethyl)-3-pyridinyl]amino]butan-2-yl]benzamide
CID 118917698
N-[(2S)-2-[[5-chloro-2-(triazol-2-yl)benzoyl]-methylamino]butyl]pyridine-2-carboxamide
CID 118917734
N-[1-[(5-chloro-2-pyridinyl)amino]-4-methylpentan-2-yl]-N-methyl-2-phenylbenzamide
CID 131985638
3-[(5-chloro-2-pyridinyl)amino]-2-methylpropanoic acid
CID 82316740
5-chloro-N-ethyl-2-(triazol-2-yl)-N-[1-[[5-(trifluoromethyl)pyrazin-2-yl]amino]propan-2-yl]benzamide
CID 137473849
N-[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-N-ethyl-6-methyl-3-(triazol-2-yl)pyridine-2-carboxamide
CID 138555467
6-(ethylamino)-N-methyl-N-pentan-3-ylpyridine-3-carboxamide
CID 55046782
N,6-dimethyl-3-(triazol-2-yl)-N-[(3S)-1-[6-(trifluoromethyl)-3-pyridinyl]pentan-3-yl]pyridine-2-carboxamide
CID 148554468
5-chloro-N-[(2R)-2-methyl-3-pyrazol-1-ylpropyl]pyridin-2-amine
CID 97119017

Frequently Asked Questions

What is the IUPAC name of N-[1-[(5-chloro-2-pyridinyl)amino]butan-2-yl]-N,2-dimethyl-5-(triazol-2-yl)pyrimidine-4-carboxamide?
The IUPAC name of N-[1-[(5-chloro-2-pyridinyl)amino]butan-2-yl]-N,2-dimethyl-5-(triazol-2-yl)pyrimidine-4-carboxamide (CID 131985588) is N-[1-[(5-chloro-2-pyridinyl)amino]butan-2-yl]-N,2-dimethyl-5-(triazol-2-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[1-[(5-chloro-2-pyridinyl)amino]butan-2-yl]-N,2-dimethyl-5-(triazol-2-yl)pyrimidine-4-carboxamide?
The canonical SMILES for N-[1-[(5-chloro-2-pyridinyl)amino]butan-2-yl]-N,2-dimethyl-5-(triazol-2-yl)pyrimidine-4-carboxamide is CCC(CNc1ccc(Cl)cn1)N(C)C(=O)c1nc(C)ncc1-n1nccn1.
What is the InChIKey of N-[1-[(5-chloro-2-pyridinyl)amino]butan-2-yl]-N,2-dimethyl-5-(triazol-2-yl)pyrimidine-4-carboxamide?
The InChIKey is KXMLDXKZFZNZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN8O/c1-4-14(10-22-16-6-5-13(19)9-21-16)26(3)18(28)17-15(11-20-12(2)25-17)27-23-7-8-24-27/h5-9,11,14H,4,10H2,1-3H3,(H,21,22).
What are the key properties of N-[1-[(5-chloro-2-pyridinyl)amino]butan-2-yl]-N,2-dimethyl-5-(triazol-2-yl)pyrimidine-4-carboxamide?
N-[1-[(5-chloro-2-pyridinyl)amino]butan-2-yl]-N,2-dimethyl-5-(triazol-2-yl)pyrimidine-4-carboxamide has a molecular weight of 400.87 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5-chloro-2-pyridinyl)amino]butan-2-yl]-N,2-dimethyl-5-(triazol-2-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 131985588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).