(4S)-N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

C13H18N4O4 — CID 95193942

IUPAC(4S)-N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NCCN2C(=O)CCC2=O)[C@H](C)NC(=O)N1
InChIInChI=1S/C13H18N4O4/c1-7-11(8(2)16-13(21)15-7)12(20)14-5-6-17-9(18)3-4-10(17)19/h7H,3-6H2,1-2H3,(H,14,20)(H2,15,16,21)/t7-/m0/s1
InChIKeyHJANOOWZZSLWKK-ZETCQYMHSA-N
MW294.31 g/mol
LogP-0.77
Rot. Bonds4

About (4S)-N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4S)-N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 95193942) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is (4S)-N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4S)-N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID95193942
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name(4S)-N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)NCCN2C(=O)CCC2=O)[C@H](C)NC(=O)N1
InChIInChI=1S/C13H18N4O4/c1-7-11(8(2)16-13(21)15-7)12(20)14-5-6-17-9(18)3-4-10(17)19/h7H,3-6H2,1-2H3,(H,14,20)(H2,15,16,21)/t7-/m0/s1
InChIKeyHJANOOWZZSLWKK-ZETCQYMHSA-N
XLogP-0.77
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S)-1-cycloheptyl-5-oxopyrrolidin-3-yl]-2-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetamide
CID 95719822
4,6-Dimethyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 59370298
5,6-bis(2-aminoethyl)-3-propyl-1H-pyrimidine-2,4-dione
CID 69294271
5,6-bis(2-aminoethyl)-3-(2-methylpropyl)-1H-pyrimidine-2,4-dione
CID 91456401
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(2,5-dioxoimidazolidin-1-yl)butanamide
CID 8243967
1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]urea
CID 53512239
N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 56703557
(2S,4S)-4-amino-N,N-diethyl-1-[(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]pyrrolidine-2-carboxamide
CID 56716372
N,N-diisobutyl-4,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 56721835
N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
CID 56905935
6-Amino-5-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]-1-propylpyrimidine-2,4-dione
CID 65688680
2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide
CID 77091036

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4S)-N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 95193942) is (4S)-N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4S)-N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4S)-N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)NCCN2C(=O)CCC2=O)[C@H](C)NC(=O)N1.
What is the InChIKey of (4S)-N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is HJANOOWZZSLWKK-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-7-11(8(2)16-13(21)15-7)12(20)14-5-6-17-9(18)3-4-10(17)19/h7H,3-6H2,1-2H3,(H,14,20)(H2,15,16,21)/t7-/m0/s1.
What are the key properties of (4S)-N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4S)-N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 294.31 g/mol, XLogP of -0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-4,6-dimethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 95193942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).