[4-[[2-(benzotriazol-1-yloxy)-5-carbamoylpyrimidin-4-yl]amino]-1-benzylcyclohexyl]carbamic acid

C25H26N8O4 — CID 66783196

IUPAC[4-[[2-(benzotriazol-1-yloxy)-5-carbamoylpyrimidin-4-yl]amino]-1-benzylcyclohexyl]carbamic acid
SMILESNC(=O)c1cnc(On2nnc3ccccc32)nc1NC1CCC(Cc2ccccc2)(NC(=O)O)CC1
InChIInChI=1S/C25H26N8O4/c26-21(34)18-15-27-23(37-33-20-9-5-4-8-19(20)31-32-33)29-22(18)28-17-10-12-25(13-11-17,30-24(35)36)14-16-6-2-1-3-7-16/h1-9,15,17,30H,10-14H2,(H2,26,34)(H,35,36)(H,27,28,29)
InChIKeyDVTQRQCVNNGDAW-UHFFFAOYSA-N
MW502.54 g/mol
LogP2.77
Rot. Bonds8

About [4-[[2-(benzotriazol-1-yloxy)-5-carbamoylpyrimidin-4-yl]amino]-1-benzylcyclohexyl]carbamic acid

[4-[[2-(benzotriazol-1-yloxy)-5-carbamoylpyrimidin-4-yl]amino]-1-benzylcyclohexyl]carbamic acid (PubChem CID 66783196) has the molecular formula C25H26N8O4 and a molecular weight of 502.54 g/mol. Its IUPAC name is [4-[[2-(benzotriazol-1-yloxy)-5-carbamoylpyrimidin-4-yl]amino]-1-benzylcyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[[2-(benzotriazol-1-yloxy)-5-carbamoylpyrimidin-4-yl]amino]-1-benzylcyclohexyl]carbamic acid
PubChem CID66783196
Molecular FormulaC25H26N8O4
Molecular Weight502.54 g/mol
Exact Mass502.21
IUPAC Name[4-[[2-(benzotriazol-1-yloxy)-5-carbamoylpyrimidin-4-yl]amino]-1-benzylcyclohexyl]carbamic acid
SMILESNC(=O)c1cnc(On2nnc3ccccc32)nc1NC1CCC(Cc2ccccc2)(NC(=O)O)CC1
InChIInChI=1S/C25H26N8O4/c26-21(34)18-15-27-23(37-33-20-9-5-4-8-19(20)31-32-33)29-22(18)28-17-10-12-25(13-11-17,30-24(35)36)14-16-6-2-1-3-7-16/h1-9,15,17,30H,10-14H2,(H2,26,34)(H,35,36)(H,27,28,29)
InChIKeyDVTQRQCVNNGDAW-UHFFFAOYSA-N
XLogP2.77
TPSA170.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.54
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2-(benzotriazol-1-yloxy)-5-bromopyrimidin-4-amine
CID 24750821
1-[2-(benzotriazol-1-yloxy)pyrimidin-5-yl]oxybenzotriazole
CID 59246660
2-(cyclohexylamino)-4-(cyclopentylamino)pyrimidine-5-carboxamide
CID 71237540
[1-(benzotriazol-1-yloxy)cyclopropyl]-phenylmethanone
CID 25270363
4-(cyclohexylamino)-2-methylsulfanylpyrimidine-5-carboxamide
CID 86065477
2-[(4-aminocyclohexyl)amino]-4-anilinopyrimidine-5-carboxamide
CID 66576399
2-(2-aminopropylamino)-4-(cyclohexylamino)pyrimidine-5-carboxamide
CID 70981953
2-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 68925962
[(3R,6S)-6-[2-(benzotriazol-1-yloxy)-2-oxoethyl]oxan-3-yl]carbamic acid
CID 89051469
2-[(4,4-difluorocyclohexyl)amino]-4-[[(3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carboxamide
CID 71242345
1-(4-methoxypyrimidin-2-yl)oxybenzotriazole
CID 67560438
benzotriazol-1-yl benzotriazol-1-yloxycarbonyl carbonate
CID 10290998

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(benzotriazol-1-yloxy)-5-carbamoylpyrimidin-4-yl]amino]-1-benzylcyclohexyl]carbamic acid?
The IUPAC name of [4-[[2-(benzotriazol-1-yloxy)-5-carbamoylpyrimidin-4-yl]amino]-1-benzylcyclohexyl]carbamic acid (CID 66783196) is [4-[[2-(benzotriazol-1-yloxy)-5-carbamoylpyrimidin-4-yl]amino]-1-benzylcyclohexyl]carbamic acid.
What is the SMILES notation for [4-[[2-(benzotriazol-1-yloxy)-5-carbamoylpyrimidin-4-yl]amino]-1-benzylcyclohexyl]carbamic acid?
The canonical SMILES for [4-[[2-(benzotriazol-1-yloxy)-5-carbamoylpyrimidin-4-yl]amino]-1-benzylcyclohexyl]carbamic acid is NC(=O)c1cnc(On2nnc3ccccc32)nc1NC1CCC(Cc2ccccc2)(NC(=O)O)CC1.
What is the InChIKey of [4-[[2-(benzotriazol-1-yloxy)-5-carbamoylpyrimidin-4-yl]amino]-1-benzylcyclohexyl]carbamic acid?
The InChIKey is DVTQRQCVNNGDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O4/c26-21(34)18-15-27-23(37-33-20-9-5-4-8-19(20)31-32-33)29-22(18)28-17-10-12-25(13-11-17,30-24(35)36)14-16-6-2-1-3-7-16/h1-9,15,17,30H,10-14H2,(H2,26,34)(H,35,36)(H,27,28,29).
What are the key properties of [4-[[2-(benzotriazol-1-yloxy)-5-carbamoylpyrimidin-4-yl]amino]-1-benzylcyclohexyl]carbamic acid?
[4-[[2-(benzotriazol-1-yloxy)-5-carbamoylpyrimidin-4-yl]amino]-1-benzylcyclohexyl]carbamic acid has a molecular weight of 502.54 g/mol, XLogP of 2.77, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(benzotriazol-1-yloxy)-5-carbamoylpyrimidin-4-yl]amino]-1-benzylcyclohexyl]carbamic acid is sourced from PubChem (CID 66783196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).