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

C19H20N2O4 — CID 2830433

IUPACpropan-2-yl 4-(2-hydroxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2c(O)ccc3ccccc23)NC(=O)N1
InChIInChI=1S/C19H20N2O4/c1-10(2)25-18(23)15-11(3)20-19(24)21-17(15)16-13-7-5-4-6-12(13)8-9-14(16)22/h4-10,17,22H,1-3H3,(H2,20,21,24)
InChIKeyYBNPYPJBZINQFP-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.12
Rot. Bonds3

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

propan-2-yl 4-(2-hydroxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2830433) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is propan-2-yl 4-(2-hydroxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-(2-hydroxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2830433
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Namepropan-2-yl 4-(2-hydroxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2c(O)ccc3ccccc23)NC(=O)N1
InChIInChI=1S/C19H20N2O4/c1-10(2)25-18(23)15-11(3)20-19(24)21-17(15)16-13-7-5-4-6-12(13)8-9-14(16)22/h4-10,17,22H,1-3H3,(H2,20,21,24)
InChIKeyYBNPYPJBZINQFP-UHFFFAOYSA-N
XLogP3.12
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(2-hydroxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-(2-hydroxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2830433) is propan-2-yl 4-(2-hydroxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-(2-hydroxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-(2-hydroxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OC(C)C)C(c2c(O)ccc3ccccc23)NC(=O)N1.
What is the InChIKey of propan-2-yl 4-(2-hydroxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YBNPYPJBZINQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-10(2)25-18(23)15-11(3)20-19(24)21-17(15)16-13-7-5-4-6-12(13)8-9-14(16)22/h4-10,17,22H,1-3H3,(H2,20,21,24).
What are the key properties of propan-2-yl 4-(2-hydroxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 4-(2-hydroxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 340.38 g/mol, XLogP of 3.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(2-hydroxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2830433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).