[4-[(6-chloro-5-nitropyrimidin-4-yl)amino]-1-bicyclo[2.2.1]heptanyl] N-benzylcarbamate

C19H20ClN5O4 — CID 162471876

IUPAC[4-[(6-chloro-5-nitropyrimidin-4-yl)amino]-1-bicyclo[2.2.1]heptanyl] N-benzylcarbamate
SMILESO=C(NCc1ccccc1)OC12CCC(Nc3ncnc(Cl)c3[N+](=O)[O-])(CC1)C2
InChIInChI=1S/C19H20ClN5O4/c20-15-14(25(27)28)16(23-12-22-15)24-18-6-8-19(11-18,9-7-18)29-17(26)21-10-13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H,21,26)(H,22,23,24)
InChIKeyGATJWKXOHGCOJM-UHFFFAOYSA-N
MW417.85 g/mol
LogP3.83
Rot. Bonds6

About [4-[(6-chloro-5-nitropyrimidin-4-yl)amino]-1-bicyclo[2.2.1]heptanyl] N-benzylcarbamate

[4-[(6-chloro-5-nitropyrimidin-4-yl)amino]-1-bicyclo[2.2.1]heptanyl] N-benzylcarbamate (PubChem CID 162471876) has the molecular formula C19H20ClN5O4 and a molecular weight of 417.85 g/mol. Its IUPAC name is [4-[(6-chloro-5-nitropyrimidin-4-yl)amino]-1-bicyclo[2.2.1]heptanyl] N-benzylcarbamate.

Molecular Properties

Compound Name[4-[(6-chloro-5-nitropyrimidin-4-yl)amino]-1-bicyclo[2.2.1]heptanyl] N-benzylcarbamate
PubChem CID162471876
Molecular FormulaC19H20ClN5O4
Molecular Weight417.85 g/mol
Exact Mass417.12
IUPAC Name[4-[(6-chloro-5-nitropyrimidin-4-yl)amino]-1-bicyclo[2.2.1]heptanyl] N-benzylcarbamate
SMILESO=C(NCc1ccccc1)OC12CCC(Nc3ncnc(Cl)c3[N+](=O)[O-])(CC1)C2
InChIInChI=1S/C19H20ClN5O4/c20-15-14(25(27)28)16(23-12-22-15)24-18-6-8-19(11-18,9-7-18)29-17(26)21-10-13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H,21,26)(H,22,23,24)
InChIKeyGATJWKXOHGCOJM-UHFFFAOYSA-N
XLogP3.83
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 53.83
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 [4-[(6-chloro-5-nitropyrimidin-4-yl)amino]-1-bicyclo[2.2.1]heptanyl] N-benzylcarbamate with MolForge

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Related Compounds

ethyl 1-[(6-chloro-5-nitropyrimidin-4-yl)amino]cyclopropane-1-carboxylate
CID 142740118
[4-[(6-chloro-5-nitropyrimidin-4-yl)amino]oxan-4-yl]methanol
CID 114170521
6-chloro-5-nitro-N-[(1S,4R)-4-(phenylmethoxymethyl)cyclobut-2-en-1-yl]pyrimidin-4-amine
CID 10641352
6-chloro-5-nitro-N-(4-phenoxyphenyl)pyrimidin-4-amine
CID 23477421
N'-(6-chloro-5-nitropyrimidin-4-yl)pyridine-2-carbohydrazide
CID 23477377
1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-one
CID 154151713
4-N-benzyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487265
6-chloro-N-(2-methylcyclohexyl)-5-nitropyrimidin-4-amine
CID 62101023
N-benzyl-6-(2,2-dimethylhydrazinyl)-5-nitropyrimidin-4-amine
CID 23488119
6-chloro-N-(3-ethylphenyl)-5-nitropyrimidin-4-amine
CID 62101847
N-(2-bromophenyl)-6-chloro-5-nitropyrimidin-4-amine
CID 23477333
4-[(6-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidin-2-one
CID 106192268

Frequently Asked Questions

What is the IUPAC name of [4-[(6-chloro-5-nitropyrimidin-4-yl)amino]-1-bicyclo[2.2.1]heptanyl] N-benzylcarbamate?
The IUPAC name of [4-[(6-chloro-5-nitropyrimidin-4-yl)amino]-1-bicyclo[2.2.1]heptanyl] N-benzylcarbamate (CID 162471876) is [4-[(6-chloro-5-nitropyrimidin-4-yl)amino]-1-bicyclo[2.2.1]heptanyl] N-benzylcarbamate.
What is the SMILES notation for [4-[(6-chloro-5-nitropyrimidin-4-yl)amino]-1-bicyclo[2.2.1]heptanyl] N-benzylcarbamate?
The canonical SMILES for [4-[(6-chloro-5-nitropyrimidin-4-yl)amino]-1-bicyclo[2.2.1]heptanyl] N-benzylcarbamate is O=C(NCc1ccccc1)OC12CCC(Nc3ncnc(Cl)c3[N+](=O)[O-])(CC1)C2.
What is the InChIKey of [4-[(6-chloro-5-nitropyrimidin-4-yl)amino]-1-bicyclo[2.2.1]heptanyl] N-benzylcarbamate?
The InChIKey is GATJWKXOHGCOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O4/c20-15-14(25(27)28)16(23-12-22-15)24-18-6-8-19(11-18,9-7-18)29-17(26)21-10-13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H,21,26)(H,22,23,24).
What are the key properties of [4-[(6-chloro-5-nitropyrimidin-4-yl)amino]-1-bicyclo[2.2.1]heptanyl] N-benzylcarbamate?
[4-[(6-chloro-5-nitropyrimidin-4-yl)amino]-1-bicyclo[2.2.1]heptanyl] N-benzylcarbamate has a molecular weight of 417.85 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6-chloro-5-nitropyrimidin-4-yl)amino]-1-bicyclo[2.2.1]heptanyl] N-benzylcarbamate is sourced from PubChem (CID 162471876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).