propan-2-yl 6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H22N2O4 — CID 3723531

IUPACpropan-2-yl 6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccc(Oc3ccccc3)cc2)NC(=O)N1
InChIInChI=1S/C21H22N2O4/c1-13(2)26-20(24)18-14(3)22-21(25)23-19(18)15-9-11-17(12-10-15)27-16-7-5-4-6-8-16/h4-13,19H,1-3H3,(H2,22,23,25)
InChIKeyXXRGXZUMOOUFEZ-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.06
Rot. Bonds5

About propan-2-yl 6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

propan-2-yl 6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3723531) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is propan-2-yl 6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID3723531
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namepropan-2-yl 6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccc(Oc3ccccc3)cc2)NC(=O)N1
InChIInChI=1S/C21H22N2O4/c1-13(2)26-20(24)18-14(3)22-21(25)23-19(18)15-9-11-17(12-10-15)27-16-7-5-4-6-8-16/h4-13,19H,1-3H3,(H2,22,23,25)
InChIKeyXXRGXZUMOOUFEZ-UHFFFAOYSA-N
XLogP4.06
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3723531) is propan-2-yl 6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccc(Oc3ccccc3)cc2)NC(=O)N1.
What is the InChIKey of propan-2-yl 6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is XXRGXZUMOOUFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-13(2)26-20(24)18-14(3)22-21(25)23-19(18)15-9-11-17(12-10-15)27-16-7-5-4-6-8-16/h4-13,19H,1-3H3,(H2,22,23,25).
What are the key properties of propan-2-yl 6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3723531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).