hexyl (4S)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H26N2O3 — CID 7102814

IUPAChexyl (4S)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc2ccccc12
InChIInChI=1S/C22H26N2O3/c1-3-4-5-8-14-27-21(25)19-15(2)23-22(26)24-20(19)18-13-9-11-16-10-6-7-12-17(16)18/h6-7,9-13,20H,3-5,8,14H2,1-2H3,(H2,23,24,26)/t20-/m0/s1
InChIKeyVFAMKOZCHPXHQJ-FQEVSTJZSA-N
MW366.46 g/mol
LogP4.59
Rot. Bonds7

About hexyl (4S)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

hexyl (4S)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7102814) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is hexyl (4S)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namehexyl (4S)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7102814
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Namehexyl (4S)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc2ccccc12
InChIInChI=1S/C22H26N2O3/c1-3-4-5-8-14-27-21(25)19-15(2)23-22(26)24-20(19)18-13-9-11-16-10-6-7-12-17(16)18/h6-7,9-13,20H,3-5,8,14H2,1-2H3,(H2,23,24,26)/t20-/m0/s1
InChIKeyVFAMKOZCHPXHQJ-FQEVSTJZSA-N
XLogP4.59
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

ethyl (4R)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 691366
pentyl 4-(2-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3090697
2-ethylsulfanylethyl 6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855209
methyl (4R)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 793251
butyl (4S)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7452009
pentyl (4R)-4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102980
propyl (4S)-4-(2-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7053037
butyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7093845
propyl (4R)-4-(2-butoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102810
hexyl (4R)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102892
hexyl 4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855713
pentyl (4R)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7071687

Frequently Asked Questions

What is the IUPAC name of hexyl (4S)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of hexyl (4S)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7102814) is hexyl (4S)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for hexyl (4S)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for hexyl (4S)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc2ccccc12.
What is the InChIKey of hexyl (4S)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VFAMKOZCHPXHQJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-3-4-5-8-14-27-21(25)19-15(2)23-22(26)24-20(19)18-13-9-11-16-10-6-7-12-17(16)18/h6-7,9-13,20H,3-5,8,14H2,1-2H3,(H2,23,24,26)/t20-/m0/s1.
What are the key properties of hexyl (4S)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
hexyl (4S)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 366.46 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (4S)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7102814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).