1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea

C15H22N8O — CID 53498127

IUPAC1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
SMILESCCn1cnnc1CNC(=O)NC1CCN(c2ncccn2)CC1
InChIInChI=1S/C15H22N8O/c1-2-22-11-19-21-13(22)10-18-15(24)20-12-4-8-23(9-5-12)14-16-6-3-7-17-14/h3,6-7,11-12H,2,4-5,8-10H2,1H3,(H2,18,20,24)
InChIKeyISQABUVFQKCRRG-UHFFFAOYSA-N
MW330.40 g/mol
LogP0.56
Rot. Bonds5

About 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea

1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea (PubChem CID 53498127) has the molecular formula C15H22N8O and a molecular weight of 330.40 g/mol. Its IUPAC name is 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
PubChem CID53498127
Molecular FormulaC15H22N8O
Molecular Weight330.40 g/mol
Exact Mass330.19
IUPAC Name1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
SMILESCCn1cnnc1CNC(=O)NC1CCN(c2ncccn2)CC1
InChIInChI=1S/C15H22N8O/c1-2-22-11-19-21-13(22)10-18-15(24)20-12-4-8-23(9-5-12)14-16-6-3-7-17-14/h3,6-7,11-12H,2,4-5,8-10H2,1H3,(H2,18,20,24)
InChIKeyISQABUVFQKCRRG-UHFFFAOYSA-N
XLogP0.56
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

cis-(1R,3S)-3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 106320520
1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
CID 71893318
1-[(3,5-dimethoxyphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
CID 55922079
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenyloxan-4-yl)urea
CID 75523195
1-(1-pyrimidin-2-ylpiperidin-4-yl)-3-[(4-pyrrolidin-1-ylphenyl)methyl]urea
CID 55746567
(2S)-2-amino-N-(1-pyrimidin-2-ylpiperidin-4-yl)hexanamide
CID 103831283
1-[(3S)-3-phenylbutyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
CID 52511655
1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
CID 94156371
2-cyclopropyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid
CID 106303825
3-cyclopropyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid
CID 106303640
1-[(2S)-2-cyclohexyl-2-(dimethylamino)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
CID 97060359
2-amino-N-(1-pyrimidin-2-ylpiperidin-4-yl)butanediamide
CID 60846790

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea?
The IUPAC name of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea (CID 53498127) is 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea?
The canonical SMILES for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea is CCn1cnnc1CNC(=O)NC1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea?
The InChIKey is ISQABUVFQKCRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N8O/c1-2-22-11-19-21-13(22)10-18-15(24)20-12-4-8-23(9-5-12)14-16-6-3-7-17-14/h3,6-7,11-12H,2,4-5,8-10H2,1H3,(H2,18,20,24).
What are the key properties of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea?
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea has a molecular weight of 330.40 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 53498127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).