1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl)-3-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]urea

C17H28N8O — CID 134089920

IUPAC1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl)-3-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]urea
SMILESO=C(NCC1CCCN(c2ncccn2)C1)NC1CCC2NNNC2C1
InChIInChI=1S/C17H28N8O/c26-17(21-13-4-5-14-15(9-13)23-24-22-14)20-10-12-3-1-8-25(11-12)16-18-6-2-7-19-16/h2,6-7,12-15,22-24H,1,3-5,8-11H2,(H2,20,21,26)
InChIKeyROVCZXJUTQLYFS-UHFFFAOYSA-N
MW360.47 g/mol
LogP-0.11
Rot. Bonds4

About 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl)-3-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]urea

1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl)-3-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]urea (PubChem CID 134089920) has the molecular formula C17H28N8O and a molecular weight of 360.47 g/mol. Its IUPAC name is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl)-3-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl)-3-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]urea
PubChem CID134089920
Molecular FormulaC17H28N8O
Molecular Weight360.47 g/mol
Exact Mass360.24
IUPAC Name1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl)-3-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]urea
SMILESO=C(NCC1CCCN(c2ncccn2)C1)NC1CCC2NNNC2C1
InChIInChI=1S/C17H28N8O/c26-17(21-13-4-5-14-15(9-13)23-24-22-14)20-10-12-3-1-8-25(11-12)16-18-6-2-7-19-16/h2,6-7,12-15,22-24H,1,3-5,8-11H2,(H2,20,21,26)
InChIKeyROVCZXJUTQLYFS-UHFFFAOYSA-N
XLogP-0.11
TPSA106.24 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 5-0.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl)-3-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]urea with MolForge

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Launch Full Analysis

Related Compounds

1-[[(3S)-oxolan-3-yl]methyl]-3-[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]urea
CID 94124298
N-[4-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methylamino]cyclohexyl]acetamide
CID 99715561
N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]-1H-pyrrole-3-carboxamide
CID 90652236
N-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]-2H-benzotriazole-5-carboxamide
CID 99928341
2-(1-pyrimidin-2-ylpiperidin-3-yl)acetic acid
CID 62690962
1,2-dimethyl-3-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]guanidine
CID 86814436
1,2-dimethyl-3-[[(3R)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]guanidine
CID 97160556
N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]-1H-indole-6-carboxamide
CID 77088126
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]acetamide
CID 99926421
5-chloro-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]pyridine-3-carboxamide
CID 90648732
1-[(5-ethylthiophen-2-yl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea
CID 51084671
1-[(4-morpholin-4-ylsulfonylphenyl)methyl]-3-(1-pyrimidin-2-ylpiperidin-3-yl)urea
CID 55768855

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl)-3-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]urea?
The IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl)-3-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]urea (CID 134089920) is 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl)-3-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]urea.
What is the SMILES notation for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl)-3-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]urea?
The canonical SMILES for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl)-3-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]urea is O=C(NCC1CCCN(c2ncccn2)C1)NC1CCC2NNNC2C1.
What is the InChIKey of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl)-3-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]urea?
The InChIKey is ROVCZXJUTQLYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N8O/c26-17(21-13-4-5-14-15(9-13)23-24-22-14)20-10-12-3-1-8-25(11-12)16-18-6-2-7-19-16/h2,6-7,12-15,22-24H,1,3-5,8-11H2,(H2,20,21,26).
What are the key properties of 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl)-3-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]urea?
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl)-3-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]urea has a molecular weight of 360.47 g/mol, XLogP of -0.11, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzotriazol-5-yl)-3-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]urea is sourced from PubChem (CID 134089920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).