(4R)-N-benzyl-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

C21H22N4O6 — CID 27088098

IUPAC(4R)-N-benzyl-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCOc1c(O)ccc([C@H]2NC(=O)NC(C)=C2C(=O)NCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C21H22N4O6/c1-3-31-19-15(26)10-9-14(18(19)25(29)30)17-16(12(2)23-21(28)24-17)20(27)22-11-13-7-5-4-6-8-13/h4-10,17,26H,3,11H2,1-2H3,(H,22,27)(H2,23,24,28)/t17-/m1/s1
InChIKeyFJMKYDDNDZKCJM-QGZVFWFLSA-N
MW426.43 g/mol
LogP2.64
Rot. Bonds7

About (4R)-N-benzyl-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4R)-N-benzyl-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 27088098) has the molecular formula C21H22N4O6 and a molecular weight of 426.43 g/mol. Its IUPAC name is (4R)-N-benzyl-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-N-benzyl-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID27088098
Molecular FormulaC21H22N4O6
Molecular Weight426.43 g/mol
Exact Mass426.15
IUPAC Name(4R)-N-benzyl-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCOc1c(O)ccc([C@H]2NC(=O)NC(C)=C2C(=O)NCc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C21H22N4O6/c1-3-31-19-15(26)10-9-14(18(19)25(29)30)17-16(12(2)23-21(28)24-17)20(27)22-11-13-7-5-4-6-8-13/h4-10,17,26H,3,11H2,1-2H3,(H,22,27)(H2,23,24,28)/t17-/m1/s1
InChIKeyFJMKYDDNDZKCJM-QGZVFWFLSA-N
XLogP2.64
TPSA142.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 52.64
H-Bond Donors ≤ 54
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

(4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 27088186
4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2959802
acetic acid;4-(4-hydroxy-3-methoxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2983324
N-benzyl-6-methyl-2-oxo-4-(2-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2984592
(4S)-N-benzyl-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7393809
ethyl 2-[2-[(4S)-5-(benzylcarbamoyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetate
CID 40783977
1-[(4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 51389835
1-[4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 19579540
(4S)-N-benzyl-4-(2-chloro-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1017425
4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 4770389
N-benzyl-4-(3-chloro-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 19591128
2-[2-[(4R)-5-(benzylcarbamoyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetate
CID 7462429

Frequently Asked Questions

What is the IUPAC name of (4R)-N-benzyl-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4R)-N-benzyl-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 27088098) is (4R)-N-benzyl-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-N-benzyl-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4R)-N-benzyl-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is CCOc1c(O)ccc([C@H]2NC(=O)NC(C)=C2C(=O)NCc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of (4R)-N-benzyl-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is FJMKYDDNDZKCJM-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22N4O6/c1-3-31-19-15(26)10-9-14(18(19)25(29)30)17-16(12(2)23-21(28)24-17)20(27)22-11-13-7-5-4-6-8-13/h4-10,17,26H,3,11H2,1-2H3,(H,22,27)(H2,23,24,28)/t17-/m1/s1.
What are the key properties of (4R)-N-benzyl-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4R)-N-benzyl-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 426.43 g/mol, XLogP of 2.64, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-benzyl-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 27088098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).