6-chloro-5-nitro-N-[2-(triazol-1-yl)ethyl]pyrimidin-4-amine

C8H8ClN7O2 — CID 113413154

IUPAC6-chloro-5-nitro-N-[2-(triazol-1-yl)ethyl]pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Cl)ncnc1NCCn1ccnn1
InChIInChI=1S/C8H8ClN7O2/c9-7-6(16(17)18)8(12-5-11-7)10-1-3-15-4-2-13-14-15/h2,4-5H,1,3H2,(H,10,11,12)
InChIKeyVPRKAIKQINUJDS-UHFFFAOYSA-N
MW269.65 g/mol
LogP0.74
Rot. Bonds5

About 6-chloro-5-nitro-N-[2-(triazol-1-yl)ethyl]pyrimidin-4-amine

6-chloro-5-nitro-N-[2-(triazol-1-yl)ethyl]pyrimidin-4-amine (PubChem CID 113413154) has the molecular formula C8H8ClN7O2 and a molecular weight of 269.65 g/mol. Its IUPAC name is 6-chloro-5-nitro-N-[2-(triazol-1-yl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-5-nitro-N-[2-(triazol-1-yl)ethyl]pyrimidin-4-amine
PubChem CID113413154
Molecular FormulaC8H8ClN7O2
Molecular Weight269.65 g/mol
Exact Mass269.04
IUPAC Name6-chloro-5-nitro-N-[2-(triazol-1-yl)ethyl]pyrimidin-4-amine
SMILESO=[N+]([O-])c1c(Cl)ncnc1NCCn1ccnn1
InChIInChI=1S/C8H8ClN7O2/c9-7-6(16(17)18)8(12-5-11-7)10-1-3-15-4-2-13-14-15/h2,4-5H,1,3H2,(H,10,11,12)
InChIKeyVPRKAIKQINUJDS-UHFFFAOYSA-N
XLogP0.74
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.65
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

6-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyrimidin-4-amine
CID 23477420
6-N-ethyl-5-nitro-4-N-(2-pyrazol-1-ylethyl)pyrimidine-4,6-diamine
CID 80809506
6-chloro-5-nitro-N-[(E)-pent-3-enyl]pyrimidin-4-amine
CID 106195915
6-chloro-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitropyrimidin-4-amine
CID 114516456
1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-one
CID 154151713
2-[2-[(6-chloro-5-nitropyrimidin-4-yl)amino]ethoxy]ethanol
CID 62505223
6-chloro-N-(3-methylsulfonylpropyl)-5-nitropyrimidin-4-amine
CID 62100715
6-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-nitropyrimidin-4-amine
CID 115991394
(2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol
CID 141342242
N-[2-(triazol-1-yl)ethyl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 113375092
6-chloro-N-[2-(3,5-difluorophenyl)ethyl]-5-nitropyrimidin-4-amine
CID 62614734
6-chloro-N-(7-methyloctyl)-5-nitropyrimidin-4-amine
CID 107817575

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-nitro-N-[2-(triazol-1-yl)ethyl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-5-nitro-N-[2-(triazol-1-yl)ethyl]pyrimidin-4-amine (CID 113413154) is 6-chloro-5-nitro-N-[2-(triazol-1-yl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-5-nitro-N-[2-(triazol-1-yl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-5-nitro-N-[2-(triazol-1-yl)ethyl]pyrimidin-4-amine is O=[N+]([O-])c1c(Cl)ncnc1NCCn1ccnn1.
What is the InChIKey of 6-chloro-5-nitro-N-[2-(triazol-1-yl)ethyl]pyrimidin-4-amine?
The InChIKey is VPRKAIKQINUJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN7O2/c9-7-6(16(17)18)8(12-5-11-7)10-1-3-15-4-2-13-14-15/h2,4-5H,1,3H2,(H,10,11,12).
What are the key properties of 6-chloro-5-nitro-N-[2-(triazol-1-yl)ethyl]pyrimidin-4-amine?
6-chloro-5-nitro-N-[2-(triazol-1-yl)ethyl]pyrimidin-4-amine has a molecular weight of 269.65 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-nitro-N-[2-(triazol-1-yl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 113413154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).