(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(2-methyl-4-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3-benzodioxole-5-carboxamide

C25H33ClN4O4S — CID 146200910

About (2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(2-methyl-4-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3-benzodioxole-5-carboxamide

(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(2-methyl-4-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 146200910) has the molecular formula C25H33ClN4O4S and a molecular weight of 521.08 g/mol. Its IUPAC name is (2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(2-methyl-4-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: (2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(2-methyl-4-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 146200910
• Molecular Formula: C25H33ClN4O4S
• Molecular Weight: 521.08 g/mol
• Exact Mass: 520.19
• IUPAC Name: (2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(2-methyl-4-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CSc1nc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)O[C@@](C)(C1CCC(N(C)C)CC1)O2
• InChI: InChI=1S/C25H33ClN4O4S/c1-13-17(22(31)27-12-18-23(32)28-14(2)29-24(18)35-6)11-19(26)21-20(13)33-25(3,34-21)15-7-9-16(10-8-15)30(4)5/h11,15-16H,7-10,12H2,1-6H3,(H,27,31)(H,28,29,32)/t15?,16?,25-/m1/s1
• InChIKey: MCQJTYYCSMMZNC-ZLWIMJCWSA-N
• XLogP: 4.30
• TPSA: 96.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.08
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(2-methyl-4-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of (2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(2-methyl-4-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3-benzodioxole-5-carboxamide (CID 146200910) is (2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(2-methyl-4-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for (2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(2-methyl-4-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for (2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(2-methyl-4-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3-benzodioxole-5-carboxamide is CSc1nc(C)[nH]c(=O)c1CNC(=O)c1cc(Cl)c2c(c1C)O[C@@](C)(C1CCC(N(C)C)CC1)O2.

What is the InChIKey of (2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(2-methyl-4-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is MCQJTYYCSMMZNC-ZLWIMJCWSA-N. The full InChI is InChI=1S/C25H33ClN4O4S/c1-13-17(22(31)27-12-18-23(32)28-14(2)29-24(18)35-6)11-19(26)21-20(13)33-25(3,34-21)15-7-9-16(10-8-15)30(4)5/h11,15-16H,7-10,12H2,1-6H3,(H,27,31)(H,28,29,32)/t15?,16?,25-/m1/s1.

What are the key properties of (2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(2-methyl-4-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3-benzodioxole-5-carboxamide?

(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(2-methyl-4-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 521.08 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(2-methyl-4-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 146200910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).