acetic acid;4-(4-hydroxy-3-methoxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

C22H24N4O8 — CID 2983324

IUPACacetic acid;4-(4-hydroxy-3-methoxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC(=O)O.COc1c(O)ccc(C2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C)c1[N+](=O)[O-]
InChIInChI=1S/C20H20N4O6.C2H4O2/c1-10-6-4-5-7-13(10)22-19(26)15-11(2)21-20(27)23-16(15)12-8-9-14(25)18(30-3)17(12)24(28)29;1-2(3)4/h4-9,16,25H,1-3H3,(H,22,26)(H2,21,23,27);1H3,(H,3,4)
InChIKeyLGVFSBZMTLEUEE-UHFFFAOYSA-N
MW472.45 g/mol
LogP2.97
Rot. Bonds5

About acetic acid;4-(4-hydroxy-3-methoxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

acetic acid;4-(4-hydroxy-3-methoxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 2983324) has the molecular formula C22H24N4O8 and a molecular weight of 472.45 g/mol. Its IUPAC name is acetic acid;4-(4-hydroxy-3-methoxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Nameacetic acid;4-(4-hydroxy-3-methoxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID2983324
Molecular FormulaC22H24N4O8
Molecular Weight472.45 g/mol
Exact Mass472.16
IUPAC Nameacetic acid;4-(4-hydroxy-3-methoxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC(=O)O.COc1c(O)ccc(C2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C)c1[N+](=O)[O-]
InChIInChI=1S/C20H20N4O6.C2H4O2/c1-10-6-4-5-7-13(10)22-19(26)15-11(2)21-20(27)23-16(15)12-8-9-14(25)18(30-3)17(12)24(28)29;1-2(3)4/h4-9,16,25H,1-3H3,(H,22,26)(H2,21,23,27);1H3,(H,3,4)
InChIKeyLGVFSBZMTLEUEE-UHFFFAOYSA-N
XLogP2.97
TPSA180.13 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 52.97
H-Bond Donors ≤ 55
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

(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
4-(2-hydroxyphenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2851771
4-(2-methoxyphenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 46134950
(4S)-6-methyl-N-(2-methylphenyl)-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1124466
(4R)-N-benzyl-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 27088098
(4R)-6-methyl-N-(2-methylphenyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 695897
4-(2,3-dimethoxyphenyl)-N-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2879028
N-(2-methoxyphenyl)-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2921555
4-(4-methoxyphenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2849941
(4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1369359
(4S)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1369356

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-(4-hydroxy-3-methoxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 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) is acetic acid;4-(4-hydroxy-3-methoxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for acetic acid;4-(4-hydroxy-3-methoxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for acetic acid;4-(4-hydroxy-3-methoxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC(=O)O.COc1c(O)ccc(C2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C)c1[N+](=O)[O-].
What is the InChIKey of acetic acid;4-(4-hydroxy-3-methoxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is LGVFSBZMTLEUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6.C2H4O2/c1-10-6-4-5-7-13(10)22-19(26)15-11(2)21-20(27)23-16(15)12-8-9-14(25)18(30-3)17(12)24(28)29;1-2(3)4/h4-9,16,25H,1-3H3,(H,22,26)(H2,21,23,27);1H3,(H,3,4).
What are the key properties of acetic acid;4-(4-hydroxy-3-methoxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
acetic acid;4-(4-hydroxy-3-methoxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 472.45 g/mol, XLogP of 2.97, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-(4-hydroxy-3-methoxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 2983324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).