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

C15H17N3O5 — CID 931263

IUPACpropan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])NC(=O)N1
InChIInChI=1S/C15H17N3O5/c1-8(2)23-14(19)12-9(3)16-15(20)17-13(12)10-6-4-5-7-11(10)18(21)22/h4-8,13H,1-3H3,(H2,16,17,20)/t13-/m0/s1
InChIKeyQSHKTBDMMZWCKB-ZDUSSCGKSA-N
MW319.32 g/mol
LogP2.17
Rot. Bonds4

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

propan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 931263) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is propan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID931263
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Namepropan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])NC(=O)N1
InChIInChI=1S/C15H17N3O5/c1-8(2)23-14(19)12-9(3)16-15(20)17-13(12)10-6-4-5-7-11(10)18(21)22/h4-8,13H,1-3H3,(H2,16,17,20)/t13-/m0/s1
InChIKeyQSHKTBDMMZWCKB-ZDUSSCGKSA-N
XLogP2.17
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Launch Full Analysis

Related Compounds

propan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 760038
propan-2-yl 4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2854869
propan-2-yl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3854390
propan-2-yl (6S)-3-ethyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 722621
propan-2-yl (4R)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 722758
propan-2-yl 3-benzyl-4-methyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 21177722
propan-2-yl (4S)-4-(2,6-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1233657
propan-2-yl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3131446
2-ethoxy-4-[(4R)-6-methyl-2-oxo-5-propan-2-yloxycarbonyl-3,4-dihydro-1H-pyrimidin-4-yl]-6-nitrophenolate
CID 6980930
propan-2-yl 6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3723531
propan-2-yl 2-amino-7-methyl-5-(2-nitrophenyl)-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135464272
propan-2-yl (4R)-4-(furan-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1161319

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 931263) is propan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])NC(=O)N1.
What is the InChIKey of propan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is QSHKTBDMMZWCKB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-8(2)23-14(19)12-9(3)16-15(20)17-13(12)10-6-4-5-7-11(10)18(21)22/h4-8,13H,1-3H3,(H2,16,17,20)/t13-/m0/s1.
What are the key properties of propan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 319.32 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 931263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).