1-[1-(6-anilinopyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide

C18H20N8O — CID 167963785

IUPAC1-[1-(6-anilinopyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1ncn(C2CCCN(c3cc(Nc4ccccc4)ncn3)C2)n1
InChIInChI=1S/C18H20N8O/c19-17(27)18-22-12-26(24-18)14-7-4-8-25(10-14)16-9-15(20-11-21-16)23-13-5-2-1-3-6-13/h1-3,5-6,9,11-12,14H,4,7-8,10H2,(H2,19,27)(H,20,21,23)
InChIKeyRGNRANANKNUQCS-UHFFFAOYSA-N
MW364.41 g/mol
LogP1.75
Rot. Bonds5

About 1-[1-(6-anilinopyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide

1-[1-(6-anilinopyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide (PubChem CID 167963785) has the molecular formula C18H20N8O and a molecular weight of 364.41 g/mol. Its IUPAC name is 1-[1-(6-anilinopyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-[1-(6-anilinopyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide
PubChem CID167963785
Molecular FormulaC18H20N8O
Molecular Weight364.41 g/mol
Exact Mass364.18
IUPAC Name1-[1-(6-anilinopyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide
SMILESNC(=O)c1ncn(C2CCCN(c3cc(Nc4ccccc4)ncn3)C2)n1
InChIInChI=1S/C18H20N8O/c19-17(27)18-22-12-26(24-18)14-7-4-8-25(10-14)16-9-15(20-11-21-16)23-13-5-2-1-3-6-13/h1-3,5-6,9,11-12,14H,4,7-8,10H2,(H2,19,27)(H,20,21,23)
InChIKeyRGNRANANKNUQCS-UHFFFAOYSA-N
XLogP1.75
TPSA114.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(3R)-1-(6-ethoxypyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide
CID 129488821
1-N-phenyl-4-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzene-1,4-diamine
CID 122282330
(3S)-1-[6-(4-methoxyanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid
CID 99975929
4-(6-anilinopyrimidin-4-yl)-6-methylmorpholine-2-carboxamide
CID 146107934
1-[1-(1,3-benzoxazol-2-yl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide
CID 127957586
1-phenyl-3-(6-piperidin-1-ylpyrimidin-4-yl)urea
CID 90544742
(3S)-1-[6-(2-fluoroanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid
CID 99975918
[6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)pyrimidin-4-yl]hydrazine
CID 80929365
1-[(3R)-1-(6-ethoxypyrazin-2-yl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide
CID 129488779
N-[3-[[6-(azepan-1-yl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112864653
1-cyclopentyl-3-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 90545517
N-phenyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112863373

Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-anilinopyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-[1-(6-anilinopyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide (CID 167963785) is 1-[1-(6-anilinopyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-[1-(6-anilinopyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-[1-(6-anilinopyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide is NC(=O)c1ncn(C2CCCN(c3cc(Nc4ccccc4)ncn3)C2)n1.
What is the InChIKey of 1-[1-(6-anilinopyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide?
The InChIKey is RGNRANANKNUQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O/c19-17(27)18-22-12-26(24-18)14-7-4-8-25(10-14)16-9-15(20-11-21-16)23-13-5-2-1-3-6-13/h1-3,5-6,9,11-12,14H,4,7-8,10H2,(H2,19,27)(H,20,21,23).
What are the key properties of 1-[1-(6-anilinopyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide?
1-[1-(6-anilinopyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide has a molecular weight of 364.41 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-anilinopyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 167963785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).