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

C27H28N2O4 — CID 110846477

IUPAC2-methylpropyl 6-methyl-2-oxo-4-(2-phenylmethoxynaphthalen-1-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2c(OCc3ccccc3)ccc3ccccc23)NC(=O)N1
InChIInChI=1S/C27H28N2O4/c1-17(2)15-33-26(30)23-18(3)28-27(31)29-25(23)24-21-12-8-7-11-20(21)13-14-22(24)32-16-19-9-5-4-6-10-19/h4-14,17,25H,15-16H2,1-3H3,(H2,28,29,31)
InChIKeyFUERXAJCZDFDKW-UHFFFAOYSA-N
MW444.53 g/mol
LogP5.25
Rot. Bonds7

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

2-methylpropyl 6-methyl-2-oxo-4-(2-phenylmethoxynaphthalen-1-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110846477) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 2-methylpropyl 6-methyl-2-oxo-4-(2-phenylmethoxynaphthalen-1-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 6-methyl-2-oxo-4-(2-phenylmethoxynaphthalen-1-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110846477
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name2-methylpropyl 6-methyl-2-oxo-4-(2-phenylmethoxynaphthalen-1-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2c(OCc3ccccc3)ccc3ccccc23)NC(=O)N1
InChIInChI=1S/C27H28N2O4/c1-17(2)15-33-26(30)23-18(3)28-27(31)29-25(23)24-21-12-8-7-11-20(21)13-14-22(24)32-16-19-9-5-4-6-10-19/h4-14,17,25H,15-16H2,1-3H3,(H2,28,29,31)
InChIKeyFUERXAJCZDFDKW-UHFFFAOYSA-N
XLogP5.25
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-methylpropyl 6-methyl-2-oxo-4-(2-phenylmethoxynaphthalen-1-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

2-methylpropyl 4-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846933
2-methylpropyl 4-(2-methoxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843384
2-methylpropyl 6-methyl-2-oxo-4-(2-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844371
2-methylpropyl 4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846286
ethyl 4-[2-[4-[1-(5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)naphthalen-2-yl]oxybutoxy]naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21235556
ethyl (4S)-4-[2-(2-ethoxy-2-oxoethoxy)naphthalen-1-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1104734
2-methylpropyl 4-[2-[(4-chlorophenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846052
methyl (4R)-6-methyl-4-(2-phenylmethoxynaphthalen-1-yl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1033994
6-methyl-5-nitro-4-(2-phenylmethoxynaphthalen-1-yl)-3,4-dihydro-1H-pyrimidin-2-one
CID 21237112
propan-2-yl 4-(2-benzoyloxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21237091
2-methylpropyl 4-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847220
2-methoxyethyl 4-(2-benzoyloxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21237092

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-methyl-2-oxo-4-(2-phenylmethoxynaphthalen-1-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-methylpropyl 6-methyl-2-oxo-4-(2-phenylmethoxynaphthalen-1-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110846477) is 2-methylpropyl 6-methyl-2-oxo-4-(2-phenylmethoxynaphthalen-1-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 6-methyl-2-oxo-4-(2-phenylmethoxynaphthalen-1-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-methylpropyl 6-methyl-2-oxo-4-(2-phenylmethoxynaphthalen-1-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCC(C)C)C(c2c(OCc3ccccc3)ccc3ccccc23)NC(=O)N1.
What is the InChIKey of 2-methylpropyl 6-methyl-2-oxo-4-(2-phenylmethoxynaphthalen-1-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is FUERXAJCZDFDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-17(2)15-33-26(30)23-18(3)28-27(31)29-25(23)24-21-12-8-7-11-20(21)13-14-22(24)32-16-19-9-5-4-6-10-19/h4-14,17,25H,15-16H2,1-3H3,(H2,28,29,31).
What are the key properties of 2-methylpropyl 6-methyl-2-oxo-4-(2-phenylmethoxynaphthalen-1-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-methylpropyl 6-methyl-2-oxo-4-(2-phenylmethoxynaphthalen-1-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 444.53 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-methyl-2-oxo-4-(2-phenylmethoxynaphthalen-1-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110846477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).