N-(2-chloro-4-nitrophenyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide

C16H15ClN4O6 — CID 121025570

IUPACN-(2-chloro-4-nitrophenyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1c[nH]c(=O)n(CC2CCCO2)c1=O
InChIInChI=1S/C16H15ClN4O6/c17-12-6-9(21(25)26)3-4-13(12)19-14(22)11-7-18-16(24)20(15(11)23)8-10-2-1-5-27-10/h3-4,6-7,10H,1-2,5,8H2,(H,18,24)(H,19,22)
InChIKeyPIGPMMYKZFOUTN-UHFFFAOYSA-N
MW394.77 g/mol
LogP1.53
Rot. Bonds5

About N-(2-chloro-4-nitrophenyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide

N-(2-chloro-4-nitrophenyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide (PubChem CID 121025570) has the molecular formula C16H15ClN4O6 and a molecular weight of 394.77 g/mol. Its IUPAC name is N-(2-chloro-4-nitrophenyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4-nitrophenyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide
PubChem CID121025570
Molecular FormulaC16H15ClN4O6
Molecular Weight394.77 g/mol
Exact Mass394.07
IUPAC NameN-(2-chloro-4-nitrophenyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1c[nH]c(=O)n(CC2CCCO2)c1=O
InChIInChI=1S/C16H15ClN4O6/c17-12-6-9(21(25)26)3-4-13(12)19-14(22)11-7-18-16(24)20(15(11)23)8-10-2-1-5-27-10/h3-4,6-7,10H,1-2,5,8H2,(H,18,24)(H,19,22)
InChIKeyPIGPMMYKZFOUTN-UHFFFAOYSA-N
XLogP1.53
TPSA136.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.77
LogP ≤ 51.53
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'}

Analyze N-(2-chloro-4-nitrophenyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methoxy-5-nitrophenyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121025490
N-(2,5-dimethylphenyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121025463
N-(5-chloro-2-methoxyphenyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121025488
N-(2-methoxy-5-methylphenyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121025467
N-(4-carbamoylphenyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121025425
2-chloro-N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-5-nitrobenzamide
CID 17362239
(2S)-N-(2-chloro-4-nitrophenyl)oxolane-2-carboxamide
CID 7306357
3-(1,3-benzodioxol-5-ylmethyl)-N-(2-methyl-4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027415
2-chloro-N-(2-chloro-4-nitrophenyl)-5-nitrobenzamide
CID 4594592
3-(1,3-benzodioxol-5-ylmethyl)-N-(2-methoxy-4-nitrophenyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027581
N-[(1-benzylpiperidin-4-yl)methyl]-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide
CID 121025569
3-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxy-5-nitrobenzamide
CID 5193542

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-nitrophenyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(2-chloro-4-nitrophenyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide (CID 121025570) is N-(2-chloro-4-nitrophenyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-chloro-4-nitrophenyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-chloro-4-nitrophenyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1c[nH]c(=O)n(CC2CCCO2)c1=O.
What is the InChIKey of N-(2-chloro-4-nitrophenyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
The InChIKey is PIGPMMYKZFOUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O6/c17-12-6-9(21(25)26)3-4-13(12)19-14(22)11-7-18-16(24)20(15(11)23)8-10-2-1-5-27-10/h3-4,6-7,10H,1-2,5,8H2,(H,18,24)(H,19,22).
What are the key properties of N-(2-chloro-4-nitrophenyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide?
N-(2-chloro-4-nitrophenyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide has a molecular weight of 394.77 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-nitrophenyl)-2,4-dioxo-3-(oxolan-2-ylmethyl)-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 121025570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).