propan-2-yl 3-benzyl-6-(2-hydroxynaphthalen-1-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C26H26N2O4 — CID 21177822

IUPACpropan-2-yl 3-benzyl-6-(2-hydroxynaphthalen-1-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2c(O)ccc3ccccc23)NC(=O)N1Cc1ccccc1
InChIInChI=1S/C26H26N2O4/c1-16(2)32-25(30)22-17(3)28(15-18-9-5-4-6-10-18)26(31)27-24(22)23-20-12-8-7-11-19(20)13-14-21(23)29/h4-14,16,24,29H,15H2,1-3H3,(H,27,31)
InChIKeyYFMFUWUOECBHPQ-UHFFFAOYSA-N
MW430.50 g/mol
LogP5.04
Rot. Bonds5

About propan-2-yl 3-benzyl-6-(2-hydroxynaphthalen-1-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

propan-2-yl 3-benzyl-6-(2-hydroxynaphthalen-1-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 21177822) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is propan-2-yl 3-benzyl-6-(2-hydroxynaphthalen-1-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-benzyl-6-(2-hydroxynaphthalen-1-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID21177822
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Namepropan-2-yl 3-benzyl-6-(2-hydroxynaphthalen-1-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2c(O)ccc3ccccc23)NC(=O)N1Cc1ccccc1
InChIInChI=1S/C26H26N2O4/c1-16(2)32-25(30)22-17(3)28(15-18-9-5-4-6-10-18)26(31)27-24(22)23-20-12-8-7-11-19(20)13-14-21(23)29/h4-14,16,24,29H,15H2,1-3H3,(H,27,31)
InChIKeyYFMFUWUOECBHPQ-UHFFFAOYSA-N
XLogP5.04
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze propan-2-yl 3-benzyl-6-(2-hydroxynaphthalen-1-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (6R)-3-benzyl-6-(2-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2304044
methyl 6-(2-acetyloxynaphthalen-1-yl)-3-benzyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3428177
propan-2-yl 3-benzyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 21177722
propan-2-yl 4-(2-hydroxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2830434
propan-2-yl 6-butyl-4-(2-hydroxynaphthalen-1-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842951
propan-2-yl 3-(4-bromobutyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 141398313
ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1300178
ethyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1217465
propan-2-yl 4-(2-benzoyloxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21237091
4-[(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid
CID 5461402
methyl (6S)-3-benzyl-6-(3,4-dimethoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1192374
ethyl 3-benzyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4876075

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-benzyl-6-(2-hydroxynaphthalen-1-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 3-benzyl-6-(2-hydroxynaphthalen-1-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 21177822) is propan-2-yl 3-benzyl-6-(2-hydroxynaphthalen-1-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 3-benzyl-6-(2-hydroxynaphthalen-1-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 3-benzyl-6-(2-hydroxynaphthalen-1-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)OC(C)C)C(c2c(O)ccc3ccccc23)NC(=O)N1Cc1ccccc1.
What is the InChIKey of propan-2-yl 3-benzyl-6-(2-hydroxynaphthalen-1-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is YFMFUWUOECBHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-16(2)32-25(30)22-17(3)28(15-18-9-5-4-6-10-18)26(31)27-24(22)23-20-12-8-7-11-19(20)13-14-21(23)29/h4-14,16,24,29H,15H2,1-3H3,(H,27,31).
What are the key properties of propan-2-yl 3-benzyl-6-(2-hydroxynaphthalen-1-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
propan-2-yl 3-benzyl-6-(2-hydroxynaphthalen-1-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 430.50 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-benzyl-6-(2-hydroxynaphthalen-1-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 21177822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).