2-ethoxy-4-[(4R)-6-methyl-2-oxo-5-propan-2-yloxycarbonyl-3,4-dihydro-1H-pyrimidin-4-yl]-6-nitrophenolate

C17H20N3O7- — CID 6980930

IUPAC2-ethoxy-4-[(4R)-6-methyl-2-oxo-5-propan-2-yloxycarbonyl-3,4-dihydro-1H-pyrimidin-4-yl]-6-nitrophenolate
SMILESCCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC(C)C)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C17H21N3O7/c1-5-26-12-7-10(6-11(15(12)21)20(24)25)14-13(16(22)27-8(2)3)9(4)18-17(23)19-14/h6-8,14,21H,5H2,1-4H3,(H2,18,19,23)/p-1/t14-/m1/s1
InChIKeyIPUHVMKVNHLPHM-CQSZACIVSA-M
MW378.36 g/mol
LogP1.65
Rot. Bonds6

About 2-ethoxy-4-[(4R)-6-methyl-2-oxo-5-propan-2-yloxycarbonyl-3,4-dihydro-1H-pyrimidin-4-yl]-6-nitrophenolate

2-ethoxy-4-[(4R)-6-methyl-2-oxo-5-propan-2-yloxycarbonyl-3,4-dihydro-1H-pyrimidin-4-yl]-6-nitrophenolate (PubChem CID 6980930) has the molecular formula C17H20N3O7- and a molecular weight of 378.36 g/mol. Its IUPAC name is 2-ethoxy-4-[(4R)-6-methyl-2-oxo-5-propan-2-yloxycarbonyl-3,4-dihydro-1H-pyrimidin-4-yl]-6-nitrophenolate.

Molecular Properties

Compound Name2-ethoxy-4-[(4R)-6-methyl-2-oxo-5-propan-2-yloxycarbonyl-3,4-dihydro-1H-pyrimidin-4-yl]-6-nitrophenolate
PubChem CID6980930
Molecular FormulaC17H20N3O7-
Molecular Weight378.36 g/mol
Exact Mass378.13
IUPAC Name2-ethoxy-4-[(4R)-6-methyl-2-oxo-5-propan-2-yloxycarbonyl-3,4-dihydro-1H-pyrimidin-4-yl]-6-nitrophenolate
SMILESCCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC(C)C)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C17H21N3O7/c1-5-26-12-7-10(6-11(15(12)21)20(24)25)14-13(16(22)27-8(2)3)9(4)18-17(23)19-14/h6-8,14,21H,5H2,1-4H3,(H2,18,19,23)/p-1/t14-/m1/s1
InChIKeyIPUHVMKVNHLPHM-CQSZACIVSA-M
XLogP1.65
TPSA142.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

propan-2-yl 4-(3,4-diethoxy-5-nitrophenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845508
ethyl 4-(3-ethoxy-4-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844795
methyl 4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2895764
propan-2-yl 4-(3-bromo-5-ethoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847200
propan-2-yl 4-(3-ethoxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4607677
propan-2-yl 4-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845735
propan-2-yl 6-butyl-4-(3-ethoxy-4-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844815
propan-2-yl (4R)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 746979
ethyl (4S)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1112395
propan-2-yl 6-butyl-4-(4-ethoxy-3-methoxy-5-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844767
propan-2-yl (4R)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1036098
propan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 931263

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[(4R)-6-methyl-2-oxo-5-propan-2-yloxycarbonyl-3,4-dihydro-1H-pyrimidin-4-yl]-6-nitrophenolate?
The IUPAC name of 2-ethoxy-4-[(4R)-6-methyl-2-oxo-5-propan-2-yloxycarbonyl-3,4-dihydro-1H-pyrimidin-4-yl]-6-nitrophenolate (CID 6980930) is 2-ethoxy-4-[(4R)-6-methyl-2-oxo-5-propan-2-yloxycarbonyl-3,4-dihydro-1H-pyrimidin-4-yl]-6-nitrophenolate.
What is the SMILES notation for 2-ethoxy-4-[(4R)-6-methyl-2-oxo-5-propan-2-yloxycarbonyl-3,4-dihydro-1H-pyrimidin-4-yl]-6-nitrophenolate?
The canonical SMILES for 2-ethoxy-4-[(4R)-6-methyl-2-oxo-5-propan-2-yloxycarbonyl-3,4-dihydro-1H-pyrimidin-4-yl]-6-nitrophenolate is CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC(C)C)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 2-ethoxy-4-[(4R)-6-methyl-2-oxo-5-propan-2-yloxycarbonyl-3,4-dihydro-1H-pyrimidin-4-yl]-6-nitrophenolate?
The InChIKey is IPUHVMKVNHLPHM-CQSZACIVSA-M. The full InChI is InChI=1S/C17H21N3O7/c1-5-26-12-7-10(6-11(15(12)21)20(24)25)14-13(16(22)27-8(2)3)9(4)18-17(23)19-14/h6-8,14,21H,5H2,1-4H3,(H2,18,19,23)/p-1/t14-/m1/s1.
What are the key properties of 2-ethoxy-4-[(4R)-6-methyl-2-oxo-5-propan-2-yloxycarbonyl-3,4-dihydro-1H-pyrimidin-4-yl]-6-nitrophenolate?
2-ethoxy-4-[(4R)-6-methyl-2-oxo-5-propan-2-yloxycarbonyl-3,4-dihydro-1H-pyrimidin-4-yl]-6-nitrophenolate has a molecular weight of 378.36 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[(4R)-6-methyl-2-oxo-5-propan-2-yloxycarbonyl-3,4-dihydro-1H-pyrimidin-4-yl]-6-nitrophenolate is sourced from PubChem (CID 6980930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).