2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide

C14H22N4O2S — CID 137097505

IUPAC2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)CSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C14H22N4O2S/c1-8-4-3-5-10(9(8)2)16-13(20)7-21-14-17-11(15)6-12(19)18-14/h6,8-10H,3-5,7H2,1-2H3,(H,16,20)(H3,15,17,18,19)/t8-,9+,10-/m1/s1
InChIKeyAANMEJBJTBWSHL-KXUCPTDWSA-N
MW310.42 g/mol
LogP1.39
Rot. Bonds4

About 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide (PubChem CID 137097505) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide
PubChem CID137097505
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)CSc1nc(N)cc(=O)[nH]1
InChIInChI=1S/C14H22N4O2S/c1-8-4-3-5-10(9(8)2)16-13(20)7-21-14-17-11(15)6-12(19)18-14/h6,8-10H,3-5,7H2,1-2H3,(H,16,20)(H3,15,17,18,19)/t8-,9+,10-/m1/s1
InChIKeyAANMEJBJTBWSHL-KXUCPTDWSA-N
XLogP1.39
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dimethylcyclohexyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135481691
methyl 2-[2-[2-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135754027
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 11901333
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11916666
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 73140562
N-(2,3-dimethylcyclohexyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 4215024
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 51402050
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 135560655
2-[(2-amino-6-oxo-1,7-dihydropurin-8-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 135912760
N-[(1S,2R)-2-methylcyclohexyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 860090
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 11906066
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 7284425

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide?
The IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide (CID 137097505) is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide.
What is the SMILES notation for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide?
The canonical SMILES for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide is C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CSc1nc(N)cc(=O)[nH]1.
What is the InChIKey of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide?
The InChIKey is AANMEJBJTBWSHL-KXUCPTDWSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-8-4-3-5-10(9(8)2)16-13(20)7-21-14-17-11(15)6-12(19)18-14/h6,8-10H,3-5,7H2,1-2H3,(H,16,20)(H3,15,17,18,19)/t8-,9+,10-/m1/s1.
What are the key properties of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide?
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide has a molecular weight of 310.42 g/mol, XLogP of 1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]acetamide is sourced from PubChem (CID 137097505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).