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

C22H26N2O4 — CID 110842951

IUPACpropan-2-yl 6-butyl-4-(2-hydroxynaphthalen-1-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCC1=C(C(=O)OC(C)C)C(c2c(O)ccc3ccccc23)NC(=O)N1
InChIInChI=1S/C22H26N2O4/c1-4-5-10-16-19(21(26)28-13(2)3)20(24-22(27)23-16)18-15-9-7-6-8-14(15)11-12-17(18)25/h6-9,11-13,20,25H,4-5,10H2,1-3H3,(H2,23,24,27)
InChIKeyNITKVCSJLDPNNB-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.30
Rot. Bonds6

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

propan-2-yl 6-butyl-4-(2-hydroxynaphthalen-1-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110842951) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is propan-2-yl 6-butyl-4-(2-hydroxynaphthalen-1-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-butyl-4-(2-hydroxynaphthalen-1-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110842951
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Namepropan-2-yl 6-butyl-4-(2-hydroxynaphthalen-1-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCC1=C(C(=O)OC(C)C)C(c2c(O)ccc3ccccc23)NC(=O)N1
InChIInChI=1S/C22H26N2O4/c1-4-5-10-16-19(21(26)28-13(2)3)20(24-22(27)23-16)18-15-9-7-6-8-14(15)11-12-17(18)25/h6-9,11-13,20,25H,4-5,10H2,1-3H3,(H2,23,24,27)
InChIKeyNITKVCSJLDPNNB-UHFFFAOYSA-N
XLogP4.30
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.30
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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Launch Full Analysis

Related Compounds

propan-2-yl 4-(4-benzoyloxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844858
propan-2-yl 6-butyl-4-(3-hydroxy-4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842742
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-(2,3-dichlorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843019
propan-2-yl 4-(2-benzoyloxynaphthalen-1-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21237091
propan-2-yl 6-butyl-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844882
propan-2-yl 6-butyl-4-(3,5-dichloro-4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844624
propan-2-yl 6-butyl-4-[2-[(4-chlorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846067
propan-2-yl 4-(4-butoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843091
propan-2-yl 3-benzyl-6-(2-hydroxynaphthalen-1-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 21177822
propan-2-yl 6-butyl-4-[4-(3-methylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844471
propan-2-yl 6-butyl-4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846451

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-butyl-4-(2-hydroxynaphthalen-1-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 6-butyl-4-(2-hydroxynaphthalen-1-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110842951) is propan-2-yl 6-butyl-4-(2-hydroxynaphthalen-1-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 6-butyl-4-(2-hydroxynaphthalen-1-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 6-butyl-4-(2-hydroxynaphthalen-1-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCC1=C(C(=O)OC(C)C)C(c2c(O)ccc3ccccc23)NC(=O)N1.
What is the InChIKey of propan-2-yl 6-butyl-4-(2-hydroxynaphthalen-1-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is NITKVCSJLDPNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-4-5-10-16-19(21(26)28-13(2)3)20(24-22(27)23-16)18-15-9-7-6-8-14(15)11-12-17(18)25/h6-9,11-13,20,25H,4-5,10H2,1-3H3,(H2,23,24,27).
What are the key properties of propan-2-yl 6-butyl-4-(2-hydroxynaphthalen-1-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 6-butyl-4-(2-hydroxynaphthalen-1-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-butyl-4-(2-hydroxynaphthalen-1-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110842951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).