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

C15H17N5O5 — CID 27518767

IUPAC(4S)-2-morpholin-4-yl-N-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
SMILESO=C1C[C@@H](C(=O)Nc2cccc([N+](=O)[O-])c2)N=C(N2CCOCC2)N1
InChIInChI=1S/C15H17N5O5/c21-13-9-12(17-15(18-13)19-4-6-25-7-5-19)14(22)16-10-2-1-3-11(8-10)20(23)24/h1-3,8,12H,4-7,9H2,(H,16,22)(H,17,18,21)/t12-/m0/s1
InChIKeyVSODOBQGTPBNBC-LBPRGKRZSA-N
MW347.33 g/mol
LogP0.11
Rot. Bonds3

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

(4S)-2-morpholin-4-yl-N-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide (PubChem CID 27518767) has the molecular formula C15H17N5O5 and a molecular weight of 347.33 g/mol. Its IUPAC name is (4S)-2-morpholin-4-yl-N-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name(4S)-2-morpholin-4-yl-N-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
PubChem CID27518767
Molecular FormulaC15H17N5O5
Molecular Weight347.33 g/mol
Exact Mass347.12
IUPAC Name(4S)-2-morpholin-4-yl-N-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
SMILESO=C1C[C@@H](C(=O)Nc2cccc([N+](=O)[O-])c2)N=C(N2CCOCC2)N1
InChIInChI=1S/C15H17N5O5/c21-13-9-12(17-15(18-13)19-4-6-25-7-5-19)14(22)16-10-2-1-3-11(8-10)20(23)24/h1-3,8,12H,4-7,9H2,(H,16,22)(H,17,18,21)/t12-/m0/s1
InChIKeyVSODOBQGTPBNBC-LBPRGKRZSA-N
XLogP0.11
TPSA126.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 50.11
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

(4S)-N-(3-chlorophenyl)-2-morpholin-4-yl-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 41090542
(4S)-N-(4-bromophenyl)-2-morpholin-4-yl-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 41090793
N-(4-methylphenyl)-2-morpholin-4-yl-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 2955635
(4S)-N-(3-chloro-4-methylphenyl)-2-morpholin-4-yl-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 1088069
(4R)-2-morpholin-4-yl-6-oxo-N-(4-phenoxyphenyl)-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 40975980
N-benzyl-2-morpholin-4-yl-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 2950799
(7S)-N-(3-nitrophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135554753
(4S)-2-(4-ethylpiperazin-1-yl)-6-oxo-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 26182031
4-amino-N-(3-nitrophenyl)-7-oxo-2-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide
CID 17036199
(5S)-4-amino-2-morpholin-4-yl-N-(4-nitrophenyl)-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-5-carboxamide
CID 29102362
(5S)-N-(3-nitrophenyl)-4,7-dioxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135882068
(4S)-N-(2-fluorophenyl)-6-oxo-2-(4-phenylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-4-carboxamide
CID 41066059

Frequently Asked Questions

What is the IUPAC name of (4S)-2-morpholin-4-yl-N-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide?
The IUPAC name of (4S)-2-morpholin-4-yl-N-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide (CID 27518767) is (4S)-2-morpholin-4-yl-N-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for (4S)-2-morpholin-4-yl-N-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide?
The canonical SMILES for (4S)-2-morpholin-4-yl-N-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide is O=C1C[C@@H](C(=O)Nc2cccc([N+](=O)[O-])c2)N=C(N2CCOCC2)N1.
What is the InChIKey of (4S)-2-morpholin-4-yl-N-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide?
The InChIKey is VSODOBQGTPBNBC-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17N5O5/c21-13-9-12(17-15(18-13)19-4-6-25-7-5-19)14(22)16-10-2-1-3-11(8-10)20(23)24/h1-3,8,12H,4-7,9H2,(H,16,22)(H,17,18,21)/t12-/m0/s1.
What are the key properties of (4S)-2-morpholin-4-yl-N-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide?
(4S)-2-morpholin-4-yl-N-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide has a molecular weight of 347.33 g/mol, XLogP of 0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-morpholin-4-yl-N-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 27518767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).