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

C22H24N2O4 — CID 2965812

IUPACbenzyl 6-methyl-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccc(OC(C)C)cc2)NC(=O)N1
InChIInChI=1S/C22H24N2O4/c1-14(2)28-18-11-9-17(10-12-18)20-19(15(3)23-22(26)24-20)21(25)27-13-16-7-5-4-6-8-16/h4-12,14,20H,13H2,1-3H3,(H2,23,24,26)
InChIKeyGNUWJWQXNAKGNZ-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.85
Rot. Bonds6

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

benzyl 6-methyl-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2965812) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is benzyl 6-methyl-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 6-methyl-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2965812
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Namebenzyl 6-methyl-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCc2ccccc2)C(c2ccc(OC(C)C)cc2)NC(=O)N1
InChIInChI=1S/C22H24N2O4/c1-14(2)28-18-11-9-17(10-12-18)20-19(15(3)23-22(26)24-20)21(25)27-13-16-7-5-4-6-8-16/h4-12,14,20H,13H2,1-3H3,(H2,23,24,26)
InChIKeyGNUWJWQXNAKGNZ-UHFFFAOYSA-N
XLogP3.85
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 6-methyl-2-oxo-4-[4-(4-propan-2-ylphenoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845635
benzyl (4S)-6-methyl-2-oxo-4-(2-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1351853
benzyl (4R)-6-methyl-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1309755
(4-methylphenyl)methyl (4R)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 695424
benzyl (4R)-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7160945
benzyl 6-methyl-4-[4-(3-methylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844454
benzyl 4-[4-[(3-chlorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845914
2-methoxyethyl (4S)-6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7073409
(4-methoxyphenyl)methyl (4S)-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1351109
[(2S)-oxolan-2-yl]methyl (4S)-6-methyl-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1262308
benzyl (4R)-4-(2-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7160941
benzyl 4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2836937

Frequently Asked Questions

What is the IUPAC name of benzyl 6-methyl-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of benzyl 6-methyl-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2965812) is benzyl 6-methyl-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for benzyl 6-methyl-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for benzyl 6-methyl-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCc2ccccc2)C(c2ccc(OC(C)C)cc2)NC(=O)N1.
What is the InChIKey of benzyl 6-methyl-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GNUWJWQXNAKGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-14(2)28-18-11-9-17(10-12-18)20-19(15(3)23-22(26)24-20)21(25)27-13-16-7-5-4-6-8-16/h4-12,14,20H,13H2,1-3H3,(H2,23,24,26).
What are the key properties of benzyl 6-methyl-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
benzyl 6-methyl-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-methyl-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2965812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).