3-methoxy-N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]benzamide

C14H15N5O4 — CID 133467918

IUPAC3-methoxy-N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]benzamide
SMILESCOc1cccc(C(=O)NCCNc2ncc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C14H15N5O4/c1-23-12-4-2-3-10(7-12)13(20)15-5-6-16-14-17-8-11(9-18-14)19(21)22/h2-4,7-9H,5-6H2,1H3,(H,15,20)(H,16,17,18)
InChIKeyCNBBCTJDMQGYRI-UHFFFAOYSA-N
MW317.31 g/mol
LogP1.24
Rot. Bonds7

About 3-methoxy-N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]benzamide

3-methoxy-N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]benzamide (PubChem CID 133467918) has the molecular formula C14H15N5O4 and a molecular weight of 317.31 g/mol. Its IUPAC name is 3-methoxy-N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]benzamide
PubChem CID133467918
Molecular FormulaC14H15N5O4
Molecular Weight317.31 g/mol
Exact Mass317.11
IUPAC Name3-methoxy-N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]benzamide
SMILESCOc1cccc(C(=O)NCCNc2ncc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C14H15N5O4/c1-23-12-4-2-3-10(7-12)13(20)15-5-6-16-14-17-8-11(9-18-14)19(21)22/h2-4,7-9H,5-6H2,1H3,(H,15,20)(H,16,17,18)
InChIKeyCNBBCTJDMQGYRI-UHFFFAOYSA-N
XLogP1.24
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[6-(Cyclohexanecarbonyl-amino)-pyridin-3-yl]-3-methoxy-benzamide
CID 1452688
N-[6-(cyclopropanecarbonylamino)pyridin-3-yl]-3-methoxybenzamide
CID 1452890
3-Methoxyphenyl 4-pyrimidin-2-ylpiperazinyl ketone
CID 3238602
N2-(3-methoxybenzyl)-N4-((4-(aminomethyl)cyclohexyl)methyl)-5-nitropyrimidine-2,4-diamine
CID 10046543
N-[5-[(3-methoxybenzoyl)amino]-2-methylphenyl]-4-(methylamino)-2-(4-methyl-3-nitroanilino)pyrimidine-5-carboxamide
CID 122633854
3-Methoxy-N-(5-propionylamino-pyridin-2-yl)-benzamide
CID 646424
N-(6-Isobutyrylamino-pyridin-3-yl)-3-methoxy-benzamide
CID 652539
N-[5-(2,2-Dimethyl-propionylamino)-pyridin-2-yl]-3-methoxy-benzamide
CID 653989
3,5-dimethoxy-N-(5-nitropyridin-2-yl)benzamide
CID 2862603
3,4-dimethoxy-N-(5-nitro-2-pyridinyl)benzamide
CID 2931730
2-(Ethylamino)-8-[(3-methoxyphenyl)methyl]-6-(2-phenylethyl)pteridin-7-one
CID 3233222
2-(Ethylamino)-8-[(3-methoxyphenyl)methyl]-6-methylpteridin-7-one
CID 3233713

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]benzamide?
The IUPAC name of 3-methoxy-N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]benzamide (CID 133467918) is 3-methoxy-N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]benzamide?
The canonical SMILES for 3-methoxy-N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]benzamide is COc1cccc(C(=O)NCCNc2ncc([N+](=O)[O-])cn2)c1.
What is the InChIKey of 3-methoxy-N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]benzamide?
The InChIKey is CNBBCTJDMQGYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O4/c1-23-12-4-2-3-10(7-12)13(20)15-5-6-16-14-17-8-11(9-18-14)19(21)22/h2-4,7-9H,5-6H2,1H3,(H,15,20)(H,16,17,18).
What are the key properties of 3-methoxy-N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]benzamide?
3-methoxy-N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]benzamide has a molecular weight of 317.31 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[2-[(5-nitropyrimidin-2-yl)amino]ethyl]benzamide is sourced from PubChem (CID 133467918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).