(2R)-N-(4-acetylphenyl)-2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylbutanamide

C19H22N4O3S — CID 7220191

IUPAC(2R)-N-(4-acetylphenyl)-2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylbutanamide
SMILESC=CCn1c(N)cc(=O)nc1S[C@H](CC)C(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C19H22N4O3S/c1-4-10-23-16(20)11-17(25)22-19(23)27-15(5-2)18(26)21-14-8-6-13(7-9-14)12(3)24/h4,6-9,11,15H,1,5,10,20H2,2-3H3,(H,21,26)/t15-/m1/s1
InChIKeyXPEAMDIVZWTTQB-OAHLLOKOSA-N
MW386.48 g/mol
LogP2.72
Rot. Bonds8

About (2R)-N-(4-acetylphenyl)-2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylbutanamide

(2R)-N-(4-acetylphenyl)-2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylbutanamide (PubChem CID 7220191) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is (2R)-N-(4-acetylphenyl)-2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylbutanamide.

Molecular Properties

Compound Name(2R)-N-(4-acetylphenyl)-2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylbutanamide
PubChem CID7220191
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name(2R)-N-(4-acetylphenyl)-2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylbutanamide
SMILESC=CCn1c(N)cc(=O)nc1S[C@H](CC)C(=O)Nc1ccc(C(C)=O)cc1
InChIInChI=1S/C19H22N4O3S/c1-4-10-23-16(20)11-17(25)22-19(23)27-15(5-2)18(26)21-14-8-6-13(7-9-14)12(3)24/h4,6-9,11,15H,1,5,10,20H2,2-3H3,(H,21,26)/t15-/m1/s1
InChIKeyXPEAMDIVZWTTQB-OAHLLOKOSA-N
XLogP2.72
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)propanamide
CID 895520
2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-(4-chlorophenyl)propanamide
CID 2946118
N-(4-acetylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylbutanamide
CID 660696
(2S)-N-(4-acetylphenyl)-2-(7-chloro-4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 40795255
N-(4-acetylphenyl)-2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]butanamide
CID 3151291
(2S)-N-(4-acetylphenyl)-2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]butanamide
CID 1077051
N-(4-acetylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 2941327
(2S)-N-(4-acetylphenyl)-2-[[4-ethyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 1292748
N-(4-acetylphenyl)-2-(6-methylpyrimidin-4-yl)sulfanylbutanamide
CID 46304700
2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 3985436
(2R)-N-(4-acetylphenyl)-2-pyridin-2-ylsulfanylbutanamide
CID 949421
(2R)-N-(4-acetylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanamide
CID 834126

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-acetylphenyl)-2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylbutanamide?
The IUPAC name of (2R)-N-(4-acetylphenyl)-2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylbutanamide (CID 7220191) is (2R)-N-(4-acetylphenyl)-2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylbutanamide.
What is the SMILES notation for (2R)-N-(4-acetylphenyl)-2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylbutanamide?
The canonical SMILES for (2R)-N-(4-acetylphenyl)-2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylbutanamide is C=CCn1c(N)cc(=O)nc1S[C@H](CC)C(=O)Nc1ccc(C(C)=O)cc1.
What is the InChIKey of (2R)-N-(4-acetylphenyl)-2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylbutanamide?
The InChIKey is XPEAMDIVZWTTQB-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H22N4O3S/c1-4-10-23-16(20)11-17(25)22-19(23)27-15(5-2)18(26)21-14-8-6-13(7-9-14)12(3)24/h4,6-9,11,15H,1,5,10,20H2,2-3H3,(H,21,26)/t15-/m1/s1.
What are the key properties of (2R)-N-(4-acetylphenyl)-2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylbutanamide?
(2R)-N-(4-acetylphenyl)-2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylbutanamide has a molecular weight of 386.48 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-acetylphenyl)-2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanylbutanamide is sourced from PubChem (CID 7220191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).