(6R)-5-ethoxy-3-methyl-4-[(2-oxo-4-phenylchromen-7-yl)oxymethyl]-6-phenyl-1,6-dihydropyrimidin-2-one

C29H26N2O5 — CID 1182472

IUPAC(6R)-5-ethoxy-3-methyl-4-[(2-oxo-4-phenylchromen-7-yl)oxymethyl]-6-phenyl-1,6-dihydropyrimidin-2-one
SMILESCCOC1=C(COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)N(C)C(=O)N[C@@H]1c1ccccc1
InChIInChI=1S/C29H26N2O5/c1-3-34-28-24(31(2)29(33)30-27(28)20-12-8-5-9-13-20)18-35-21-14-15-22-23(19-10-6-4-7-11-19)17-26(32)36-25(22)16-21/h4-17,27H,3,18H2,1-2H3,(H,30,33)/t27-/m1/s1
InChIKeyUDRGPKDTFTVKML-HHHXNRCGSA-N
MW482.54 g/mol
LogP5.48
Rot. Bonds7

About (6R)-5-ethoxy-3-methyl-4-[(2-oxo-4-phenylchromen-7-yl)oxymethyl]-6-phenyl-1,6-dihydropyrimidin-2-one

(6R)-5-ethoxy-3-methyl-4-[(2-oxo-4-phenylchromen-7-yl)oxymethyl]-6-phenyl-1,6-dihydropyrimidin-2-one (PubChem CID 1182472) has the molecular formula C29H26N2O5 and a molecular weight of 482.54 g/mol. Its IUPAC name is (6R)-5-ethoxy-3-methyl-4-[(2-oxo-4-phenylchromen-7-yl)oxymethyl]-6-phenyl-1,6-dihydropyrimidin-2-one.

Molecular Properties

Compound Name(6R)-5-ethoxy-3-methyl-4-[(2-oxo-4-phenylchromen-7-yl)oxymethyl]-6-phenyl-1,6-dihydropyrimidin-2-one
PubChem CID1182472
Molecular FormulaC29H26N2O5
Molecular Weight482.54 g/mol
Exact Mass482.18
IUPAC Name(6R)-5-ethoxy-3-methyl-4-[(2-oxo-4-phenylchromen-7-yl)oxymethyl]-6-phenyl-1,6-dihydropyrimidin-2-one
SMILESCCOC1=C(COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)N(C)C(=O)N[C@@H]1c1ccccc1
InChIInChI=1S/C29H26N2O5/c1-3-34-28-24(31(2)29(33)30-27(28)20-12-8-5-9-13-20)18-35-21-14-15-22-23(19-10-6-4-7-11-19)17-26(32)36-25(22)16-21/h4-17,27H,3,18H2,1-2H3,(H,30,33)/t27-/m1/s1
InChIKeyUDRGPKDTFTVKML-HHHXNRCGSA-N
XLogP5.48
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.54
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-ethoxy-4-phenylchromen-2-one
CID 678937
7-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methoxy]-4-phenylchromen-2-one
CID 155533132
7-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one
CID 7420701
7-(2-methylprop-2-enoxy)-4-phenylchromen-2-one
CID 701624
4-[(2-oxo-4-phenylchromen-7-yl)oxymethyl]benzoic acid
CID 989087
7-[(2E)-2-hydroxyimino-2-phenylethoxy]-4-phenylchromen-2-one
CID 6371350
7-[(2E)-2-hydroxyiminopropoxy]-4-phenylchromen-2-one
CID 5416833
7-[2-(azocan-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one
CID 8806120
(2-oxo-4-phenylchromen-7-yl) 2-(4-methoxyphenoxy)acetate
CID 8839258
ethyl N-[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]carbamate
CID 7996380
(2R)-2-[[2-(2-oxo-4-phenylchromen-7-yl)oxyacetyl]amino]propanoic acid
CID 5428805
tert-butyl 2-(2-oxo-4-phenylchromen-7-yl)oxyacetate
CID 988853

Frequently Asked Questions

What is the IUPAC name of (6R)-5-ethoxy-3-methyl-4-[(2-oxo-4-phenylchromen-7-yl)oxymethyl]-6-phenyl-1,6-dihydropyrimidin-2-one?
The IUPAC name of (6R)-5-ethoxy-3-methyl-4-[(2-oxo-4-phenylchromen-7-yl)oxymethyl]-6-phenyl-1,6-dihydropyrimidin-2-one (CID 1182472) is (6R)-5-ethoxy-3-methyl-4-[(2-oxo-4-phenylchromen-7-yl)oxymethyl]-6-phenyl-1,6-dihydropyrimidin-2-one.
What is the SMILES notation for (6R)-5-ethoxy-3-methyl-4-[(2-oxo-4-phenylchromen-7-yl)oxymethyl]-6-phenyl-1,6-dihydropyrimidin-2-one?
The canonical SMILES for (6R)-5-ethoxy-3-methyl-4-[(2-oxo-4-phenylchromen-7-yl)oxymethyl]-6-phenyl-1,6-dihydropyrimidin-2-one is CCOC1=C(COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)N(C)C(=O)N[C@@H]1c1ccccc1.
What is the InChIKey of (6R)-5-ethoxy-3-methyl-4-[(2-oxo-4-phenylchromen-7-yl)oxymethyl]-6-phenyl-1,6-dihydropyrimidin-2-one?
The InChIKey is UDRGPKDTFTVKML-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H26N2O5/c1-3-34-28-24(31(2)29(33)30-27(28)20-12-8-5-9-13-20)18-35-21-14-15-22-23(19-10-6-4-7-11-19)17-26(32)36-25(22)16-21/h4-17,27H,3,18H2,1-2H3,(H,30,33)/t27-/m1/s1.
What are the key properties of (6R)-5-ethoxy-3-methyl-4-[(2-oxo-4-phenylchromen-7-yl)oxymethyl]-6-phenyl-1,6-dihydropyrimidin-2-one?
(6R)-5-ethoxy-3-methyl-4-[(2-oxo-4-phenylchromen-7-yl)oxymethyl]-6-phenyl-1,6-dihydropyrimidin-2-one has a molecular weight of 482.54 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-5-ethoxy-3-methyl-4-[(2-oxo-4-phenylchromen-7-yl)oxymethyl]-6-phenyl-1,6-dihydropyrimidin-2-one is sourced from PubChem (CID 1182472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).