2-chloro-5-nitro-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide

C15H14ClN5O3 — CID 90544841

IUPAC2-chloro-5-nitro-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide
SMILESO=C(Nc1cc(N2CCCC2)ncn1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H14ClN5O3/c16-12-4-3-10(21(23)24)7-11(12)15(22)19-13-8-14(18-9-17-13)20-5-1-2-6-20/h3-4,7-9H,1-2,5-6H2,(H,17,18,19,22)
InChIKeyRCCABTDMEXRNCJ-UHFFFAOYSA-N
MW347.76 g/mol
LogP2.89
Rot. Bonds4

About 2-chloro-5-nitro-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide

2-chloro-5-nitro-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide (PubChem CID 90544841) has the molecular formula C15H14ClN5O3 and a molecular weight of 347.76 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-5-nitro-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide
PubChem CID90544841
Molecular FormulaC15H14ClN5O3
Molecular Weight347.76 g/mol
Exact Mass347.08
IUPAC Name2-chloro-5-nitro-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide
SMILESO=C(Nc1cc(N2CCCC2)ncn1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H14ClN5O3/c16-12-4-3-10(21(23)24)7-11(12)15(22)19-13-8-14(18-9-17-13)20-5-1-2-6-20/h3-4,7-9H,1-2,5-6H2,(H,17,18,19,22)
InChIKeyRCCABTDMEXRNCJ-UHFFFAOYSA-N
XLogP2.89
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 52.89
H-Bond Donors ≤ 51
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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Related Compounds

3-nitro-N-(6-piperidin-1-ylpyrimidin-4-yl)benzamide
CID 90544457
2-chloro-N-(3-chloro-2-piperidin-1-ylphenyl)-5-nitrobenzamide
CID 3596700
N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-nitrobenzamide
CID 90543897
2-chloro-N-(6-morpholin-4-ylpyrimidin-4-yl)benzamide
CID 90544108
2,5-dichloro-N-[6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]benzamide
CID 90545170
2-chloro-4-nitro-N-(6-piperidin-1-yl-3-pyridinyl)benzamide
CID 51319265
3-chloro-N-(6-piperidin-1-ylpyrimidin-4-yl)benzamide
CID 90544619
2-(4-chlorophenyl)-N-(6-piperidin-1-ylpyrimidin-4-yl)acetamide
CID 90544473
N-(2,5-dichlorophenyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 2946572
2-chloro-N-[2-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)oxyethyl]-5-nitrobenzamide
CID 90492130
2-methylsulfanyl-N-(6-piperidin-1-ylpyrimidin-4-yl)benzamide
CID 90544631
2-chloro-N-(3-chloro-2-pyrrolidin-1-ylphenyl)-4-nitrobenzamide
CID 5034506

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide?
The IUPAC name of 2-chloro-5-nitro-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide (CID 90544841) is 2-chloro-5-nitro-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide.
What is the SMILES notation for 2-chloro-5-nitro-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide?
The canonical SMILES for 2-chloro-5-nitro-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide is O=C(Nc1cc(N2CCCC2)ncn1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-5-nitro-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide?
The InChIKey is RCCABTDMEXRNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O3/c16-12-4-3-10(21(23)24)7-11(12)15(22)19-13-8-14(18-9-17-13)20-5-1-2-6-20/h3-4,7-9H,1-2,5-6H2,(H,17,18,19,22).
What are the key properties of 2-chloro-5-nitro-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide?
2-chloro-5-nitro-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide has a molecular weight of 347.76 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-(6-pyrrolidin-1-ylpyrimidin-4-yl)benzamide is sourced from PubChem (CID 90544841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).