6-chloro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5-diamine

C10H13ClN6 — CID 3926471

IUPAC6-chloro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5-diamine
SMILESNc1c(Cl)ncnc1NCCCn1ccnc1
InChIInChI=1S/C10H13ClN6/c11-9-8(12)10(16-6-15-9)14-2-1-4-17-5-3-13-7-17/h3,5-7H,1-2,4,12H2,(H,14,15,16)
InChIKeyIWVDBRPKPMAROV-UHFFFAOYSA-N
MW252.71 g/mol
LogP1.41
Rot. Bonds5

About 6-chloro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5-diamine

6-chloro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5-diamine (PubChem CID 3926471) has the molecular formula C10H13ClN6 and a molecular weight of 252.71 g/mol. Its IUPAC name is 6-chloro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-chloro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5-diamine
PubChem CID3926471
Molecular FormulaC10H13ClN6
Molecular Weight252.71 g/mol
Exact Mass252.09
IUPAC Name6-chloro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5-diamine
SMILESNc1c(Cl)ncnc1NCCCn1ccnc1
InChIInChI=1S/C10H13ClN6/c11-9-8(12)10(16-6-15-9)14-2-1-4-17-5-3-13-7-17/h3,5-7H,1-2,4,12H2,(H,14,15,16)
InChIKeyIWVDBRPKPMAROV-UHFFFAOYSA-N
XLogP1.41
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.71
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-chloro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5-diamine (CID 3926471) is 6-chloro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-chloro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-chloro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5-diamine is Nc1c(Cl)ncnc1NCCCn1ccnc1.
What is the InChIKey of 6-chloro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5-diamine?
The InChIKey is IWVDBRPKPMAROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN6/c11-9-8(12)10(16-6-15-9)14-2-1-4-17-5-3-13-7-17/h3,5-7H,1-2,4,12H2,(H,14,15,16).
What are the key properties of 6-chloro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5-diamine?
6-chloro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5-diamine has a molecular weight of 252.71 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 3926471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).