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

C15H22N4O3S — CID 136617104

IUPAC2-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)Cc1cc(=O)[nH]c(SCC(=O)NC(C)(C)C)n1
InChIInChI=1S/C15H22N4O3S/c1-5-6-16-11(20)7-10-8-12(21)18-14(17-10)23-9-13(22)19-15(2,3)4/h5,8H,1,6-7,9H2,2-4H3,(H,16,20)(H,19,22)(H,17,18,21)
InChIKeyDWPPEAMERYPWOV-UHFFFAOYSA-N
MW338.43 g/mol
LogP0.62
Rot. Bonds7

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

2-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide (PubChem CID 136617104) has the molecular formula C15H22N4O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide
PubChem CID136617104
Molecular FormulaC15H22N4O3S
Molecular Weight338.43 g/mol
Exact Mass338.14
IUPAC Name2-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)Cc1cc(=O)[nH]c(SCC(=O)NC(C)(C)C)n1
InChIInChI=1S/C15H22N4O3S/c1-5-6-16-11(20)7-10-8-12(21)18-14(17-10)23-9-13(22)19-15(2,3)4/h5,8H,1,6-7,9H2,2-4H3,(H,16,20)(H,19,22)(H,17,18,21)
InChIKeyDWPPEAMERYPWOV-UHFFFAOYSA-N
XLogP0.62
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 50.62
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-(cyclopentylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide
CID 136617091
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
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 135488243
methyl 2-[6-oxo-2-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135689733
N-cyclopropyl-2-[2-[2-(methylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136617029
2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide
CID 136616962
methyl 2-[2-[2-(2-methylpropylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596964
N-benzyl-2-[2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136617151
ethyl 2-[[2-[[4-[2-(benzylamino)-2-oxoethyl]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetyl]amino]acetate
CID 136617162
methyl 2-[6-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-1H-pyrimidin-4-yl]acetate
CID 135596808

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide (CID 136617104) is 2-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide is C=CCNC(=O)Cc1cc(=O)[nH]c(SCC(=O)NC(C)(C)C)n1.
What is the InChIKey of 2-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide?
The InChIKey is DWPPEAMERYPWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3S/c1-5-6-16-11(20)7-10-8-12(21)18-14(17-10)23-9-13(22)19-15(2,3)4/h5,8H,1,6-7,9H2,2-4H3,(H,16,20)(H,19,22)(H,17,18,21).
What are the key properties of 2-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide?
2-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide has a molecular weight of 338.43 g/mol, XLogP of 0.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]-N-prop-2-enylacetamide is sourced from PubChem (CID 136617104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).