trans-(1R,2R)-2-[[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate

C17H20N5O4- — CID 135753010

About trans-(1R,2R)-2-[[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate

trans-(1R,2R)-2-[[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 135753010) has the molecular formula C17H20N5O4- and a molecular weight of 358.38 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-[[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate
• PubChem CID: 135753010
• Molecular Formula: C17H20N5O4-
• Molecular Weight: 358.38 g/mol
• Exact Mass: 358.15
• IUPAC Name: trans-(1R,2R)-2-[[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate
• SMILES: Cc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)[C@@H]2CCCC[C@H]2C(=O)[O-])n1
• InChI: InChI=1S/C17H21N5O4/c1-9-8-14(23)20-17(18-9)22-13(7-10(2)21-22)19-15(24)11-5-3-4-6-12(11)16(25)26/h7-8,11-12H,3-6H2,1-2H3,(H,19,24)(H,25,26)(H,18,20,23)/p-1/t11-,12-/m1/s1
• InChIKey: SQJQOAWUCPPYIB-VXGBXAGGSA-M
• XLogP: 0.07
• TPSA: 132.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.38
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate?

The IUPAC name of trans-(1R,2R)-2-[[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate (CID 135753010) is trans-(1R,2R)-2-[[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate.

What is the SMILES notation for trans-(1R,2R)-2-[[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate?

The canonical SMILES for trans-(1R,2R)-2-[[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate is Cc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)[C@@H]2CCCC[C@H]2C(=O)[O-])n1.

What is the InChIKey of trans-(1R,2R)-2-[[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate?

The InChIKey is SQJQOAWUCPPYIB-VXGBXAGGSA-M. The full InChI is InChI=1S/C17H21N5O4/c1-9-8-14(23)20-17(18-9)22-13(7-10(2)21-22)19-15(24)11-5-3-4-6-12(11)16(25)26/h7-8,11-12H,3-6H2,1-2H3,(H,19,24)(H,25,26)(H,18,20,23)/p-1/t11-,12-/m1/s1.

What are the key properties of trans-(1R,2R)-2-[[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate?

trans-(1R,2R)-2-[[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 358.38 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-[[5-methyl-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 135753010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).