(1R,6S)-6-[[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylate

C18H20N5O4- — CID 135753170

IUPAC(1R,6S)-6-[[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)[C@H]2CC=CC[C@H]2C(=O)[O-])n1
InChIInChI=1S/C18H21N5O4/c1-3-11-9-15(24)21-18(19-11)23-14(8-10(2)22-23)20-16(25)12-6-4-5-7-13(12)17(26)27/h4-5,8-9,12-13H,3,6-7H2,1-2H3,(H,20,25)(H,26,27)(H,19,21,24)/p-1/t12-,13+/m0/s1
InChIKeyLYFPMABYKQSAJN-QWHCGFSZSA-M
MW370.39 g/mol
LogP0.10
Rot. Bonds5

About (1R,6S)-6-[[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylate

(1R,6S)-6-[[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 135753170) has the molecular formula C18H20N5O4- and a molecular weight of 370.39 g/mol. Its IUPAC name is (1R,6S)-6-[[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1R,6S)-6-[[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID135753170
Molecular FormulaC18H20N5O4-
Molecular Weight370.39 g/mol
Exact Mass370.15
IUPAC Name(1R,6S)-6-[[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)[C@H]2CC=CC[C@H]2C(=O)[O-])n1
InChIInChI=1S/C18H21N5O4/c1-3-11-9-15(24)21-18(19-11)23-14(8-10(2)22-23)20-16(25)12-6-4-5-7-13(12)17(26)27/h4-5,8-9,12-13H,3,6-7H2,1-2H3,(H,20,25)(H,26,27)(H,19,21,24)/p-1/t12-,13+/m0/s1
InChIKeyLYFPMABYKQSAJN-QWHCGFSZSA-M
XLogP0.10
TPSA132.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2R)-2-[[5-methyl-2-(6-oxo-4-propyl-1H-pyrimidin-2-yl)pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate
CID 135551450
trans-(1R,2R)-2-[[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate
CID 135753010
4-chloro-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]butanamide
CID 135753051
N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-4-(hydroxymethyl)benzamide
CID 156672559
N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(4-fluorophenyl)sulfanylacetamide
CID 136636840
N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-4-propan-2-yloxybenzamide
CID 135753066
4-(dimethylsulfamoyl)-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]benzamide
CID 135731876
N'-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-N-(oxolan-2-ylmethyl)oxamide
CID 135954086
N'-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxamide
CID 136902200
N'-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]oxamide
CID 136902201
N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-3,4-dimethoxybenzamide
CID 135731872
2-benzylsulfanyl-N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]acetamide
CID 135753119

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-[[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1R,6S)-6-[[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylate (CID 135753170) is (1R,6S)-6-[[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1R,6S)-6-[[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1R,6S)-6-[[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylate is CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)[C@H]2CC=CC[C@H]2C(=O)[O-])n1.
What is the InChIKey of (1R,6S)-6-[[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is LYFPMABYKQSAJN-QWHCGFSZSA-M. The full InChI is InChI=1S/C18H21N5O4/c1-3-11-9-15(24)21-18(19-11)23-14(8-10(2)22-23)20-16(25)12-6-4-5-7-13(12)17(26)27/h4-5,8-9,12-13H,3,6-7H2,1-2H3,(H,20,25)(H,26,27)(H,19,21,24)/p-1/t12-,13+/m0/s1.
What are the key properties of (1R,6S)-6-[[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylate?
(1R,6S)-6-[[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 370.39 g/mol, XLogP of 0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-[[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 135753170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).