(4S)-6-methyl-4-(4-morpholin-4-ylphenyl)-N-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

C22H23N5O5 — CID 41072874

IUPAC(4S)-6-methyl-4-(4-morpholin-4-ylphenyl)-N-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](c2ccc(N3CCOCC3)cc2)NC(=O)N1
InChIInChI=1S/C22H23N5O5/c1-14-19(21(28)24-16-4-8-18(9-5-16)27(30)31)20(25-22(29)23-14)15-2-6-17(7-3-15)26-10-12-32-13-11-26/h2-9,20H,10-13H2,1H3,(H,24,28)(H2,23,25,29)/t20-/m0/s1
InChIKeyOVCFSONYQABCHX-FQEVSTJZSA-N
MW437.46 g/mol
LogP2.70
Rot. Bonds5

About (4S)-6-methyl-4-(4-morpholin-4-ylphenyl)-N-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4S)-6-methyl-4-(4-morpholin-4-ylphenyl)-N-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 41072874) has the molecular formula C22H23N5O5 and a molecular weight of 437.46 g/mol. Its IUPAC name is (4S)-6-methyl-4-(4-morpholin-4-ylphenyl)-N-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4S)-6-methyl-4-(4-morpholin-4-ylphenyl)-N-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID41072874
Molecular FormulaC22H23N5O5
Molecular Weight437.46 g/mol
Exact Mass437.17
IUPAC Name(4S)-6-methyl-4-(4-morpholin-4-ylphenyl)-N-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](c2ccc(N3CCOCC3)cc2)NC(=O)N1
InChIInChI=1S/C22H23N5O5/c1-14-19(21(28)24-16-4-8-18(9-5-16)27(30)31)20(25-22(29)23-14)15-2-6-17(7-3-15)26-10-12-32-13-11-26/h2-9,20H,10-13H2,1H3,(H,24,28)(H2,23,25,29)/t20-/m0/s1
InChIKeyOVCFSONYQABCHX-FQEVSTJZSA-N
XLogP2.70
TPSA125.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 52.70
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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Frequently Asked Questions

What is the IUPAC name of (4S)-6-methyl-4-(4-morpholin-4-ylphenyl)-N-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4S)-6-methyl-4-(4-morpholin-4-ylphenyl)-N-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 41072874) is (4S)-6-methyl-4-(4-morpholin-4-ylphenyl)-N-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4S)-6-methyl-4-(4-morpholin-4-ylphenyl)-N-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4S)-6-methyl-4-(4-morpholin-4-ylphenyl)-N-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)[C@H](c2ccc(N3CCOCC3)cc2)NC(=O)N1.
What is the InChIKey of (4S)-6-methyl-4-(4-morpholin-4-ylphenyl)-N-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is OVCFSONYQABCHX-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23N5O5/c1-14-19(21(28)24-16-4-8-18(9-5-16)27(30)31)20(25-22(29)23-14)15-2-6-17(7-3-15)26-10-12-32-13-11-26/h2-9,20H,10-13H2,1H3,(H,24,28)(H2,23,25,29)/t20-/m0/s1.
What are the key properties of (4S)-6-methyl-4-(4-morpholin-4-ylphenyl)-N-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4S)-6-methyl-4-(4-morpholin-4-ylphenyl)-N-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 437.46 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-methyl-4-(4-morpholin-4-ylphenyl)-N-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 41072874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).