3-chloro-4-methoxy-N-(5-nitro-2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide

C16H16ClN5O4 — CID 174651843

IUPAC3-chloro-4-methoxy-N-(5-nitro-2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide
SMILESCOc1ccc(C(=O)Nc2nc(N3CCCC3)ncc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H16ClN5O4/c1-26-13-5-4-10(8-11(13)17)15(23)19-14-12(22(24)25)9-18-16(20-14)21-6-2-3-7-21/h4-5,8-9H,2-3,6-7H2,1H3,(H,18,19,20,23)
InChIKeyCVTIVXHWOZZNRQ-UHFFFAOYSA-N
MW377.79 g/mol
LogP2.90
Rot. Bonds5

About 3-chloro-4-methoxy-N-(5-nitro-2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide

3-chloro-4-methoxy-N-(5-nitro-2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide (PubChem CID 174651843) has the molecular formula C16H16ClN5O4 and a molecular weight of 377.79 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-(5-nitro-2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-(5-nitro-2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide
PubChem CID174651843
Molecular FormulaC16H16ClN5O4
Molecular Weight377.79 g/mol
Exact Mass377.09
IUPAC Name3-chloro-4-methoxy-N-(5-nitro-2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide
SMILESCOc1ccc(C(=O)Nc2nc(N3CCCC3)ncc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H16ClN5O4/c1-26-13-5-4-10(8-11(13)17)15(23)19-14-12(22(24)25)9-18-16(20-14)21-6-2-3-7-21/h4-5,8-9H,2-3,6-7H2,1H3,(H,18,19,20,23)
InChIKeyCVTIVXHWOZZNRQ-UHFFFAOYSA-N
XLogP2.90
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.79
LogP ≤ 52.90
H-Bond Donors ≤ 51
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

N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17103391
N-[2-(3-chloro-4-methoxyphenyl)benzotriazol-5-yl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17117274
N-(4,6-dimethyl-2-pyrrolidin-1-ylpyrimidin-5-yl)-3,4-dimethoxybenzamide
CID 122356456
N-(3-chloropyrazin-2-yl)-3-methoxy-4-nitrobenzamide
CID 102989249
N-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3979125
5-chloro-N-(2-methoxy-4-methylphenyl)-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 87028695
3-chloro-4-methoxy-N-(2-methoxy-4-nitrophenyl)benzamide
CID 2915297
2-(azepan-1-yl)-N-(3,4-dimethoxyphenyl)pyrimidine-5-carboxamide
CID 109265005
N-(3-methoxy-6-methyl-2-pyridinyl)-3-methyl-4-nitrobenzamide
CID 71982985
N-[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17117608
N-(2-chloro-4-nitro-5-piperidin-1-ylphenyl)-3-methoxybenzamide
CID 50881808
4-methoxy-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-nitrobenzamide
CID 25396889

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-(5-nitro-2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide?
The IUPAC name of 3-chloro-4-methoxy-N-(5-nitro-2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide (CID 174651843) is 3-chloro-4-methoxy-N-(5-nitro-2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide.
What is the SMILES notation for 3-chloro-4-methoxy-N-(5-nitro-2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide?
The canonical SMILES for 3-chloro-4-methoxy-N-(5-nitro-2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide is COc1ccc(C(=O)Nc2nc(N3CCCC3)ncc2[N+](=O)[O-])cc1Cl.
What is the InChIKey of 3-chloro-4-methoxy-N-(5-nitro-2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide?
The InChIKey is CVTIVXHWOZZNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O4/c1-26-13-5-4-10(8-11(13)17)15(23)19-14-12(22(24)25)9-18-16(20-14)21-6-2-3-7-21/h4-5,8-9H,2-3,6-7H2,1H3,(H,18,19,20,23).
What are the key properties of 3-chloro-4-methoxy-N-(5-nitro-2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide?
3-chloro-4-methoxy-N-(5-nitro-2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide has a molecular weight of 377.79 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-methoxy-N-(5-nitro-2-pyrrolidin-1-ylpyrimidin-4-yl)benzamide is sourced from PubChem (CID 174651843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).