8-methoxy-2-(4-methylphenyl)-3-(1-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione

C27H22N2O4 — CID 4887296

IUPAC8-methoxy-2-(4-methylphenyl)-3-(1-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione
SMILESCOc1ccc2c(=O)c3c(=O)n(C(C)c4ccccc4)c(-c4ccc(C)cc4)nc3oc2c1
InChIInChI=1S/C27H22N2O4/c1-16-9-11-19(12-10-16)25-28-26-23(24(30)21-14-13-20(32-3)15-22(21)33-26)27(31)29(25)17(2)18-7-5-4-6-8-18/h4-15,17H,1-3H3
InChIKeyKTCQXSMGGAXVAK-UHFFFAOYSA-N
MW438.48 g/mol
LogP5.10
Rot. Bonds4

About 8-methoxy-2-(4-methylphenyl)-3-(1-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione

8-methoxy-2-(4-methylphenyl)-3-(1-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione (PubChem CID 4887296) has the molecular formula C27H22N2O4 and a molecular weight of 438.48 g/mol. Its IUPAC name is 8-methoxy-2-(4-methylphenyl)-3-(1-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione.

Molecular Properties

Compound Name8-methoxy-2-(4-methylphenyl)-3-(1-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione
PubChem CID4887296
Molecular FormulaC27H22N2O4
Molecular Weight438.48 g/mol
Exact Mass438.16
IUPAC Name8-methoxy-2-(4-methylphenyl)-3-(1-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione
SMILESCOc1ccc2c(=O)c3c(=O)n(C(C)c4ccccc4)c(-c4ccc(C)cc4)nc3oc2c1
InChIInChI=1S/C27H22N2O4/c1-16-9-11-19(12-10-16)25-28-26-23(24(30)21-14-13-20(32-3)15-22(21)33-26)27(31)29(25)17(2)18-7-5-4-6-8-18/h4-15,17H,1-3H3
InChIKeyKTCQXSMGGAXVAK-UHFFFAOYSA-N
XLogP5.10
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

8-methoxy-2-phenyl-3-(1-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione
CID 4887833
2-(4-fluorophenyl)-8-methoxy-3-(1-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione
CID 4886085
2-(4-chlorophenyl)-8-methoxy-3-[(4-methoxyphenyl)methyl]chromeno[2,3-d]pyrimidine-4,5-dione
CID 2039177
8-methoxy-2-methyl-3-(2-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione
CID 2040325
2-(4-methoxyphenyl)-1-[(1S)-1-phenylethyl]benzimidazole
CID 881414
2-cyclohexyl-3-(furan-2-ylmethyl)-8-methoxychromeno[2,3-d]pyrimidine-4,5-dione
CID 666434
3-amino-7-methoxy-2-phenylchromen-4-one
CID 101481005
7-methoxy-2-methyl-3-(1-phenylpyrazol-4-yl)chromen-4-one
CID 786636
2-(furan-2-yl)-3-[2-(4-methoxyphenyl)ethyl]chromeno[2,3-d]pyrimidine-4,5-dione
CID 666565
methyl 2-[2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate
CID 5172607
7-methoxy-2-methyl-3-quinolin-2-ylchromen-4-one
CID 2327583
2-(4-methylphenyl)-1-(1-phenylethyl)benzimidazole
CID 18878803

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-2-(4-methylphenyl)-3-(1-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione?
The IUPAC name of 8-methoxy-2-(4-methylphenyl)-3-(1-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione (CID 4887296) is 8-methoxy-2-(4-methylphenyl)-3-(1-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione.
What is the SMILES notation for 8-methoxy-2-(4-methylphenyl)-3-(1-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione?
The canonical SMILES for 8-methoxy-2-(4-methylphenyl)-3-(1-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione is COc1ccc2c(=O)c3c(=O)n(C(C)c4ccccc4)c(-c4ccc(C)cc4)nc3oc2c1.
What is the InChIKey of 8-methoxy-2-(4-methylphenyl)-3-(1-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione?
The InChIKey is KTCQXSMGGAXVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4/c1-16-9-11-19(12-10-16)25-28-26-23(24(30)21-14-13-20(32-3)15-22(21)33-26)27(31)29(25)17(2)18-7-5-4-6-8-18/h4-15,17H,1-3H3.
What are the key properties of 8-methoxy-2-(4-methylphenyl)-3-(1-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione?
8-methoxy-2-(4-methylphenyl)-3-(1-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione has a molecular weight of 438.48 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2-(4-methylphenyl)-3-(1-phenylethyl)chromeno[2,3-d]pyrimidine-4,5-dione is sourced from PubChem (CID 4887296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).