6-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine

C10H11ClN6O2 — CID 23477420

IUPAC6-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Cl)ncnc1NCCCn1ccnc1
InChIInChI=1S/C10H11ClN6O2/c11-9-8(17(18)19)10(15-6-14-9)13-2-1-4-16-5-3-12-7-16/h3,5-7H,1-2,4H2,(H,13,14,15)
InChIKeyIGKQTLZRBDVDBX-UHFFFAOYSA-N
MW282.69 g/mol
LogP1.74
Rot. Bonds6

About 6-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine

6-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine (PubChem CID 23477420) has the molecular formula C10H11ClN6O2 and a molecular weight of 282.69 g/mol. Its IUPAC name is 6-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine
PubChem CID23477420
Molecular FormulaC10H11ClN6O2
Molecular Weight282.69 g/mol
Exact Mass282.06
IUPAC Name6-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Cl)ncnc1NCCCn1ccnc1
InChIInChI=1S/C10H11ClN6O2/c11-9-8(17(18)19)10(15-6-14-9)13-2-1-4-16-5-3-12-7-16/h3,5-7H,1-2,4H2,(H,13,14,15)
InChIKeyIGKQTLZRBDVDBX-UHFFFAOYSA-N
XLogP1.74
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.69
LogP ≤ 51.74
H-Bond Donors ≤ 51
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

4-N-butan-2-yl-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22538928
6-N-(3-imidazol-1-ylpropyl)-4-N-[(4-methoxyphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494729
N-(3-imidazol-1-ylpropyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22538985
4-N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22533991
4-N-(2,5-difluorophenyl)-6-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22538644
6-(4-ethylphenoxy)-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine
CID 22538977
N-(3-imidazol-1-ylpropyl)-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 22538395
4-N,6-N-bis(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine
CID 19154189
4-bromo-N'-[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22535496
1-[3-[[6-(3-imidazol-1-ylpropylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486225
6-(3,4-dihydro-2H-quinolin-1-yl)-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine
CID 22531507
6-chloro-N-(3-methylsulfonylpropyl)-5-nitropyrimidin-4-amine
CID 62100715

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine (CID 23477420) is 6-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine is O=[N+]([O-])c1c(Cl)ncnc1NCCCn1ccnc1.
What is the InChIKey of 6-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine?
The InChIKey is IGKQTLZRBDVDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN6O2/c11-9-8(17(18)19)10(15-6-14-9)13-2-1-4-16-5-3-12-7-16/h3,5-7H,1-2,4H2,(H,13,14,15).
What are the key properties of 6-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine?
6-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine has a molecular weight of 282.69 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23477420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).