2-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitropyrimidin-4-amine

C8H7ClN6O2 — CID 106195263

IUPAC2-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1cnc(Cl)nc1NCc1ncc[nH]1
InChIInChI=1S/C8H7ClN6O2/c9-8-13-3-5(15(16)17)7(14-8)12-4-6-10-1-2-11-6/h1-3H,4H2,(H,10,11)(H,12,13,14)
InChIKeyDNAPKKNMWZSHOH-UHFFFAOYSA-N
MW254.64 g/mol
LogP1.37
Rot. Bonds4

About 2-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitropyrimidin-4-amine

2-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitropyrimidin-4-amine (PubChem CID 106195263) has the molecular formula C8H7ClN6O2 and a molecular weight of 254.64 g/mol. Its IUPAC name is 2-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitropyrimidin-4-amine
PubChem CID106195263
Molecular FormulaC8H7ClN6O2
Molecular Weight254.64 g/mol
Exact Mass254.03
IUPAC Name2-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1cnc(Cl)nc1NCc1ncc[nH]1
InChIInChI=1S/C8H7ClN6O2/c9-8-13-3-5(15(16)17)7(14-8)12-4-6-10-1-2-11-6/h1-3H,4H2,(H,10,11)(H,12,13,14)
InChIKeyDNAPKKNMWZSHOH-UHFFFAOYSA-N
XLogP1.37
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.64
LogP ≤ 51.37
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitropyrimidin-4-amine (CID 106195263) is 2-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitropyrimidin-4-amine is O=[N+]([O-])c1cnc(Cl)nc1NCc1ncc[nH]1.
What is the InChIKey of 2-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitropyrimidin-4-amine?
The InChIKey is DNAPKKNMWZSHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN6O2/c9-8-13-3-5(15(16)17)7(14-8)12-4-6-10-1-2-11-6/h1-3H,4H2,(H,10,11)(H,12,13,14).
What are the key properties of 2-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitropyrimidin-4-amine?
2-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitropyrimidin-4-amine has a molecular weight of 254.64 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 106195263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).