methyl (6R)-3-cyclopropyl-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate

C22H22N2O3 — CID 8651102

IUPACmethyl (6R)-3-cyclopropyl-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C2CC2)C(=O)N[C@@H]1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H22N2O3/c1-14-19(21(25)27-2)20(23-22(26)24(14)18-12-13-18)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,18,20H,12-13H2,1-2H3,(H,23,26)/t20-/m1/s1
InChIKeyPWSKYDAFYQIAJC-HXUWFJFHSA-N
MW362.43 g/mol
LogP4.03
Rot. Bonds4

About methyl (6R)-3-cyclopropyl-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate

methyl (6R)-3-cyclopropyl-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 8651102) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl (6R)-3-cyclopropyl-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-3-cyclopropyl-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
PubChem CID8651102
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Namemethyl (6R)-3-cyclopropyl-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C2CC2)C(=O)N[C@@H]1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H22N2O3/c1-14-19(21(25)27-2)20(23-22(26)24(14)18-12-13-18)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,18,20H,12-13H2,1-2H3,(H,23,26)/t20-/m1/s1
InChIKeyPWSKYDAFYQIAJC-HXUWFJFHSA-N
XLogP4.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (6R)-3-cyclopropyl-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6R)-3-cyclopropyl-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate (CID 8651102) is methyl (6R)-3-cyclopropyl-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6R)-3-cyclopropyl-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6R)-3-cyclopropyl-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(C2CC2)C(=O)N[C@@H]1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl (6R)-3-cyclopropyl-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is PWSKYDAFYQIAJC-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-14-19(21(25)27-2)20(23-22(26)24(14)18-12-13-18)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,18,20H,12-13H2,1-2H3,(H,23,26)/t20-/m1/s1.
What are the key properties of methyl (6R)-3-cyclopropyl-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate?
methyl (6R)-3-cyclopropyl-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-3-cyclopropyl-4-methyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 8651102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).