2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C21H25ClN4O3S2 — CID 32889749

IUPAC2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCCc1nc(SCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)nc(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN4O3S2/c1-2-17-19(13-3-5-14(22)6-4-13)20(23)25-21(24-17)30-11-18(27)26(15-7-8-15)16-9-10-31(28,29)12-16/h3-6,15-16H,2,7-12H2,1H3,(H2,23,24,25)/t16-/m1/s1
InChIKeyYWQVOOKEBPHVOB-MRXNPFEDSA-N
MW481.04 g/mol
LogP3.21
Rot. Bonds7

About 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 32889749) has the molecular formula C21H25ClN4O3S2 and a molecular weight of 481.04 g/mol. Its IUPAC name is 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID32889749
Molecular FormulaC21H25ClN4O3S2
Molecular Weight481.04 g/mol
Exact Mass480.11
IUPAC Name2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESCCc1nc(SCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)nc(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C21H25ClN4O3S2/c1-2-17-19(13-3-5-14(22)6-4-13)20(23)25-21(24-17)30-11-18(27)26(15-7-8-15)16-9-10-31(28,29)12-16/h3-6,15-16H,2,7-12H2,1H3,(H2,23,24,25)/t16-/m1/s1
InChIKeyYWQVOOKEBPHVOB-MRXNPFEDSA-N
XLogP3.21
TPSA106.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.04
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 55390046
2-[[4-(4-chlorophenyl)-5-[1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 24628239
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 7699786
N-[(2R)-butan-2-yl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40513413
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41168991
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41082668
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41082670
2-(7-chloro-4-oxo-3-propylquinazolin-2-yl)sulfanyl-N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 40815048
2-[(6-amino-3-pyridinyl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 43301728
2-(4-aminophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 43299072
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 40646929
2-[[5-(4-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 5022727

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 32889749) is 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is CCc1nc(SCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)nc(N)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is YWQVOOKEBPHVOB-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25ClN4O3S2/c1-2-17-19(13-3-5-14(22)6-4-13)20(23)25-21(24-17)30-11-18(27)26(15-7-8-15)16-9-10-31(28,29)12-16/h3-6,15-16H,2,7-12H2,1H3,(H2,23,24,25)/t16-/m1/s1.
What are the key properties of 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 481.04 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 32889749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).