1,3-dimethyl-5-[(E)-3-oxo-3-[(4R)-4-propylazepan-1-yl]prop-1-enyl]pyrimidine-2,4-dione

C18H27N3O3 — CID 94821447

IUPAC1,3-dimethyl-5-[(E)-3-oxo-3-[(4R)-4-propylazepan-1-yl]prop-1-enyl]pyrimidine-2,4-dione
SMILESCCC[C@@H]1CCCN(C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)CC1
InChIInChI=1S/C18H27N3O3/c1-4-6-14-7-5-11-21(12-10-14)16(22)9-8-15-13-19(2)18(24)20(3)17(15)23/h8-9,13-14H,4-7,10-12H2,1-3H3/b9-8+/t14-/m1/s1
InChIKeyZWWHQLAQMLNJTM-MYSGNRETSA-N
MW333.43 g/mol
LogP1.53
Rot. Bonds4

About 1,3-dimethyl-5-[(E)-3-oxo-3-[(4R)-4-propylazepan-1-yl]prop-1-enyl]pyrimidine-2,4-dione

1,3-dimethyl-5-[(E)-3-oxo-3-[(4R)-4-propylazepan-1-yl]prop-1-enyl]pyrimidine-2,4-dione (PubChem CID 94821447) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(E)-3-oxo-3-[(4R)-4-propylazepan-1-yl]prop-1-enyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-[(E)-3-oxo-3-[(4R)-4-propylazepan-1-yl]prop-1-enyl]pyrimidine-2,4-dione
PubChem CID94821447
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name1,3-dimethyl-5-[(E)-3-oxo-3-[(4R)-4-propylazepan-1-yl]prop-1-enyl]pyrimidine-2,4-dione
SMILESCCC[C@@H]1CCCN(C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)CC1
InChIInChI=1S/C18H27N3O3/c1-4-6-14-7-5-11-21(12-10-14)16(22)9-8-15-13-19(2)18(24)20(3)17(15)23/h8-9,13-14H,4-7,10-12H2,1-3H3/b9-8+/t14-/m1/s1
InChIKeyZWWHQLAQMLNJTM-MYSGNRETSA-N
XLogP1.53
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(E)-3-oxo-3-[(4R)-4-propylazepan-1-yl]prop-1-enyl]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-5-[(E)-3-oxo-3-[(4R)-4-propylazepan-1-yl]prop-1-enyl]pyrimidine-2,4-dione (CID 94821447) is 1,3-dimethyl-5-[(E)-3-oxo-3-[(4R)-4-propylazepan-1-yl]prop-1-enyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-5-[(E)-3-oxo-3-[(4R)-4-propylazepan-1-yl]prop-1-enyl]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-5-[(E)-3-oxo-3-[(4R)-4-propylazepan-1-yl]prop-1-enyl]pyrimidine-2,4-dione is CCC[C@@H]1CCCN(C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)CC1.
What is the InChIKey of 1,3-dimethyl-5-[(E)-3-oxo-3-[(4R)-4-propylazepan-1-yl]prop-1-enyl]pyrimidine-2,4-dione?
The InChIKey is ZWWHQLAQMLNJTM-MYSGNRETSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-4-6-14-7-5-11-21(12-10-14)16(22)9-8-15-13-19(2)18(24)20(3)17(15)23/h8-9,13-14H,4-7,10-12H2,1-3H3/b9-8+/t14-/m1/s1.
What are the key properties of 1,3-dimethyl-5-[(E)-3-oxo-3-[(4R)-4-propylazepan-1-yl]prop-1-enyl]pyrimidine-2,4-dione?
1,3-dimethyl-5-[(E)-3-oxo-3-[(4R)-4-propylazepan-1-yl]prop-1-enyl]pyrimidine-2,4-dione has a molecular weight of 333.43 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[(E)-3-oxo-3-[(4R)-4-propylazepan-1-yl]prop-1-enyl]pyrimidine-2,4-dione is sourced from PubChem (CID 94821447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).