2-[2-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide

C16H22N4O3S — CID 136617091

IUPAC2-[2-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)Cc1cc(=O)[nH]c(SCC(=O)NC2CCCC2)n1
InChIInChI=1S/C16H22N4O3S/c1-2-7-17-13(21)8-12-9-14(22)20-16(19-12)24-10-15(23)18-11-5-3-4-6-11/h2,9,11H,1,3-8,10H2,(H,17,21)(H,18,23)(H,19,20,22)
InChIKeyMPPHFKOOJZNVHT-UHFFFAOYSA-N
MW350.44 g/mol
LogP0.77
Rot. Bonds8

About 2-[2-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide

2-[2-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide (PubChem CID 136617091) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-[2-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[2-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide
PubChem CID136617091
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name2-[2-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)Cc1cc(=O)[nH]c(SCC(=O)NC2CCCC2)n1
InChIInChI=1S/C16H22N4O3S/c1-2-7-17-13(21)8-12-9-14(22)20-16(19-12)24-10-15(23)18-11-5-3-4-6-11/h2,9,11H,1,3-8,10H2,(H,17,21)(H,18,23)(H,19,20,22)
InChIKeyMPPHFKOOJZNVHT-UHFFFAOYSA-N
XLogP0.77
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide
CID 136617104
N-cyclopropyl-2-[2-[2-(methylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136617029
2-[2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide
CID 136617077
2-[2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide
CID 136617047
2-[2-[(4-bromophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide
CID 136616805
N-cyclopentyl-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135561678
N-cyclopropyl-2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136617005
N-cyclopropyl-2-[6-oxo-2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-4-yl]acetamide
CID 136616987
N-cyclopropyl-2-[2-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136617002
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 135488243
2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-cyclopropylacetamide
CID 136617009
N-cyclohexyl-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615890

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[2-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide (CID 136617091) is 2-[2-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[2-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[2-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide is C=CCNC(=O)Cc1cc(=O)[nH]c(SCC(=O)NC2CCCC2)n1.
What is the InChIKey of 2-[2-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide?
The InChIKey is MPPHFKOOJZNVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-2-7-17-13(21)8-12-9-14(22)20-16(19-12)24-10-15(23)18-11-5-3-4-6-11/h2,9,11H,1,3-8,10H2,(H,17,21)(H,18,23)(H,19,20,22).
What are the key properties of 2-[2-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide?
2-[2-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide has a molecular weight of 350.44 g/mol, XLogP of 0.77, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 136617091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).