3-methyl-5-[2-[(1R,9S)-6-oxo-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1H-pyrimidine-2,4-dione

C24H26N4O3 — CID 175643113

IUPAC3-methyl-5-[2-[(1R,9S)-6-oxo-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]cc(CCN2C[C@@H]3C[C@H](C2)c2cc(-c4ccccc4)cc(=O)n2C3)c1=O
InChIInChI=1S/C24H26N4O3/c1-26-23(30)18(12-25-24(26)31)7-8-27-13-16-9-20(15-27)21-10-19(11-22(29)28(21)14-16)17-5-3-2-4-6-17/h2-6,10-12,16,20H,7-9,13-15H2,1H3,(H,25,31)/t16-,20+/m0/s1
InChIKeySYTFBSCEYWTWNV-OXJNMPFZSA-N
MW418.50 g/mol
LogP1.56
Rot. Bonds4

About 3-methyl-5-[2-[(1R,9S)-6-oxo-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1H-pyrimidine-2,4-dione

3-methyl-5-[2-[(1R,9S)-6-oxo-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1H-pyrimidine-2,4-dione (PubChem CID 175643113) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 3-methyl-5-[2-[(1R,9S)-6-oxo-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-methyl-5-[2-[(1R,9S)-6-oxo-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1H-pyrimidine-2,4-dione
PubChem CID175643113
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name3-methyl-5-[2-[(1R,9S)-6-oxo-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]cc(CCN2C[C@@H]3C[C@H](C2)c2cc(-c4ccccc4)cc(=O)n2C3)c1=O
InChIInChI=1S/C24H26N4O3/c1-26-23(30)18(12-25-24(26)31)7-8-27-13-16-9-20(15-27)21-10-19(11-22(29)28(21)14-16)17-5-3-2-4-6-17/h2-6,10-12,16,20H,7-9,13-15H2,1H3,(H,25,31)/t16-,20+/m0/s1
InChIKeySYTFBSCEYWTWNV-OXJNMPFZSA-N
XLogP1.56
TPSA80.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-methyl-5-[2-[(1R,9S)-6-oxo-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1H-pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2-[(1R,9S)-6-oxo-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-methyl-5-[2-[(1R,9S)-6-oxo-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1H-pyrimidine-2,4-dione (CID 175643113) is 3-methyl-5-[2-[(1R,9S)-6-oxo-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-methyl-5-[2-[(1R,9S)-6-oxo-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-methyl-5-[2-[(1R,9S)-6-oxo-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1H-pyrimidine-2,4-dione is Cn1c(=O)[nH]cc(CCN2C[C@@H]3C[C@H](C2)c2cc(-c4ccccc4)cc(=O)n2C3)c1=O.
What is the InChIKey of 3-methyl-5-[2-[(1R,9S)-6-oxo-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1H-pyrimidine-2,4-dione?
The InChIKey is SYTFBSCEYWTWNV-OXJNMPFZSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-26-23(30)18(12-25-24(26)31)7-8-27-13-16-9-20(15-27)21-10-19(11-22(29)28(21)14-16)17-5-3-2-4-6-17/h2-6,10-12,16,20H,7-9,13-15H2,1H3,(H,25,31)/t16-,20+/m0/s1.
What are the key properties of 3-methyl-5-[2-[(1R,9S)-6-oxo-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1H-pyrimidine-2,4-dione?
3-methyl-5-[2-[(1R,9S)-6-oxo-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1H-pyrimidine-2,4-dione has a molecular weight of 418.50 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-[(1R,9S)-6-oxo-4-phenyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 175643113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).