cis-(1S,2R)-2-[[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate

C19H22N5O4- — CID 135551948

About cis-(1S,2R)-2-[[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate

cis-(1S,2R)-2-[[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate (PubChem CID 135551948) has the molecular formula C19H22N5O4- and a molecular weight of 384.42 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: cis-(1S,2R)-2-[[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate
• PubChem CID: 135551948
• Molecular Formula: C19H22N5O4-
• Molecular Weight: 384.42 g/mol
• Exact Mass: 384.17
• IUPAC Name: cis-(1S,2R)-2-[[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate
• SMILES: Cc1cc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])n(-c2nc3c(c(=O)[nH]2)CCC3)n1
• InChI: InChI=1S/C19H23N5O4/c1-10-9-15(21-16(25)11-5-2-3-6-12(11)18(27)28)24(23-10)19-20-14-8-4-7-13(14)17(26)22-19/h9,11-12H,2-8H2,1H3,(H,21,25)(H,27,28)(H,20,22,26)/p-1/t11-,12+/m1/s1
• InChIKey: FGESQULEFLYVGN-NEPJUHHUSA-M
• XLogP: 0.25
• TPSA: 132.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.42
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate?

The IUPAC name of cis-(1S,2R)-2-[[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate (CID 135551948) is cis-(1S,2R)-2-[[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate.

What is the SMILES notation for cis-(1S,2R)-2-[[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate?

The canonical SMILES for cis-(1S,2R)-2-[[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate is Cc1cc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)[O-])n(-c2nc3c(c(=O)[nH]2)CCC3)n1.

What is the InChIKey of cis-(1S,2R)-2-[[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate?

The InChIKey is FGESQULEFLYVGN-NEPJUHHUSA-M. The full InChI is InChI=1S/C19H23N5O4/c1-10-9-15(21-16(25)11-5-2-3-6-12(11)18(27)28)24(23-10)19-20-14-8-4-7-13(14)17(26)22-19/h9,11-12H,2-8H2,1H3,(H,21,25)(H,27,28)(H,20,22,26)/p-1/t11-,12+/m1/s1.

What are the key properties of cis-(1S,2R)-2-[[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate?

cis-(1S,2R)-2-[[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate has a molecular weight of 384.42 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2R)-2-[[5-methyl-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)pyrazol-3-yl]carbamoyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 135551948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).