(4-methylcyclohexyl) (4S)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H23N3O6 — CID 1099518

IUPAC(4-methylcyclohexyl) (4S)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC2CCC(C)CC2)[C@H](c2ccc(O)c([N+](=O)[O-])c2)NC(=O)N1
InChIInChI=1S/C19H23N3O6/c1-10-3-6-13(7-4-10)28-18(24)16-11(2)20-19(25)21-17(16)12-5-8-15(23)14(9-12)22(26)27/h5,8-10,13,17,23H,3-4,6-7H2,1-2H3,(H2,20,21,25)/t10?,13?,17-/m0/s1
InChIKeyVRTDRDILIDKTKG-HKWVAONXSA-N
MW389.41 g/mol
LogP3.05
Rot. Bonds4

About (4-methylcyclohexyl) (4S)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

(4-methylcyclohexyl) (4S)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 1099518) has the molecular formula C19H23N3O6 and a molecular weight of 389.41 g/mol. Its IUPAC name is (4-methylcyclohexyl) (4S)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name(4-methylcyclohexyl) (4S)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID1099518
Molecular FormulaC19H23N3O6
Molecular Weight389.41 g/mol
Exact Mass389.16
IUPAC Name(4-methylcyclohexyl) (4S)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC2CCC(C)CC2)[C@H](c2ccc(O)c([N+](=O)[O-])c2)NC(=O)N1
InChIInChI=1S/C19H23N3O6/c1-10-3-6-13(7-4-10)28-18(24)16-11(2)20-19(25)21-17(16)12-5-8-15(23)14(9-12)22(26)27/h5,8-10,13,17,23H,3-4,6-7H2,1-2H3,(H2,20,21,25)/t10?,13?,17-/m0/s1
InChIKeyVRTDRDILIDKTKG-HKWVAONXSA-N
XLogP3.05
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099409
cyclooctyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1105185
cyclohexyl (4S)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099410
2-methoxyethyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7065195
2-methylpropyl (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 819350
(4-methylcyclohexyl) (4S)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1105199
2-ethylbutyl 4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 23829545
[(2S)-2-methylpentyl] (4R)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7088979
(4-methylcyclohexyl) (4R)-4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7094454
(4-methylcyclohexyl) 4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103189
2-phenylethyl (4S)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1349831
methyl (4S)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 885703

Frequently Asked Questions

What is the IUPAC name of (4-methylcyclohexyl) (4S)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of (4-methylcyclohexyl) (4S)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 1099518) is (4-methylcyclohexyl) (4S)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for (4-methylcyclohexyl) (4S)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for (4-methylcyclohexyl) (4S)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OC2CCC(C)CC2)[C@H](c2ccc(O)c([N+](=O)[O-])c2)NC(=O)N1.
What is the InChIKey of (4-methylcyclohexyl) (4S)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VRTDRDILIDKTKG-HKWVAONXSA-N. The full InChI is InChI=1S/C19H23N3O6/c1-10-3-6-13(7-4-10)28-18(24)16-11(2)20-19(25)21-17(16)12-5-8-15(23)14(9-12)22(26)27/h5,8-10,13,17,23H,3-4,6-7H2,1-2H3,(H2,20,21,25)/t10?,13?,17-/m0/s1.
What are the key properties of (4-methylcyclohexyl) (4S)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
(4-methylcyclohexyl) (4S)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 389.41 g/mol, XLogP of 3.05, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylcyclohexyl) (4S)-4-(4-hydroxy-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 1099518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).