5-chloro-4-N-(3-imidazol-1-ylpropyl)-2-N-methylpyrimidine-2,4-diamine

C11H15ClN6 — CID 80753932

IUPAC5-chloro-4-N-(3-imidazol-1-ylpropyl)-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1ncc(Cl)c(NCCCn2ccnc2)n1
InChIInChI=1S/C11H15ClN6/c1-13-11-16-7-9(12)10(17-11)15-3-2-5-18-6-4-14-8-18/h4,6-8H,2-3,5H2,1H3,(H2,13,15,16,17)
InChIKeyRNRDRYLTBPOBNV-UHFFFAOYSA-N
MW266.74 g/mol
LogP1.87
Rot. Bonds6

About 5-chloro-4-N-(3-imidazol-1-ylpropyl)-2-N-methylpyrimidine-2,4-diamine

5-chloro-4-N-(3-imidazol-1-ylpropyl)-2-N-methylpyrimidine-2,4-diamine (PubChem CID 80753932) has the molecular formula C11H15ClN6 and a molecular weight of 266.74 g/mol. Its IUPAC name is 5-chloro-4-N-(3-imidazol-1-ylpropyl)-2-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(3-imidazol-1-ylpropyl)-2-N-methylpyrimidine-2,4-diamine
PubChem CID80753932
Molecular FormulaC11H15ClN6
Molecular Weight266.74 g/mol
Exact Mass266.10
IUPAC Name5-chloro-4-N-(3-imidazol-1-ylpropyl)-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1ncc(Cl)c(NCCCn2ccnc2)n1
InChIInChI=1S/C11H15ClN6/c1-13-11-16-7-9(12)10(17-11)15-3-2-5-18-6-4-14-8-18/h4,6-8H,2-3,5H2,1H3,(H2,13,15,16,17)
InChIKeyRNRDRYLTBPOBNV-UHFFFAOYSA-N
XLogP1.87
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.74
LogP ≤ 51.87
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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Related Compounds

4-N-(3-imidazol-1-ylpropyl)-5-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80753852
5-chloro-2-N-methyl-4-N-octylpyrimidine-2,4-diamine
CID 113336805
2-hydrazinyl-N-(4-imidazol-1-ylbutyl)-5-methylpyrimidin-4-amine
CID 80903292
N-(3-imidazol-1-ylpropyl)-1-methylimidazol-2-amine
CID 62132911
6-N-(4-imidazol-1-ylbutyl)-2-N-methyl-7H-purine-2,6-diamine
CID 114784854
2-chloro-N-(3-imidazol-1-ylpropyl)pteridin-4-amine
CID 82459615
4-N,6-N-bis(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine
CID 19154189
5-chloro-2-N-ethyl-4-N-(1-imidazol-1-ylpropan-2-yl)pyrimidine-2,4-diamine
CID 80802503
1-[2-(3-imidazol-1-ylpropylamino)-4-methylpyrimidin-5-yl]ethanone
CID 72892657
6-chloro-N-(3-imidazol-1-ylpropyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 82460088
3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]propanamide
CID 80787750
N-(3-imidazol-1-ylpropyl)-4-methylpyrimidin-2-amine
CID 62960707

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(3-imidazol-1-ylpropyl)-2-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(3-imidazol-1-ylpropyl)-2-N-methylpyrimidine-2,4-diamine (CID 80753932) is 5-chloro-4-N-(3-imidazol-1-ylpropyl)-2-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(3-imidazol-1-ylpropyl)-2-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(3-imidazol-1-ylpropyl)-2-N-methylpyrimidine-2,4-diamine is CNc1ncc(Cl)c(NCCCn2ccnc2)n1.
What is the InChIKey of 5-chloro-4-N-(3-imidazol-1-ylpropyl)-2-N-methylpyrimidine-2,4-diamine?
The InChIKey is RNRDRYLTBPOBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN6/c1-13-11-16-7-9(12)10(17-11)15-3-2-5-18-6-4-14-8-18/h4,6-8H,2-3,5H2,1H3,(H2,13,15,16,17).
What are the key properties of 5-chloro-4-N-(3-imidazol-1-ylpropyl)-2-N-methylpyrimidine-2,4-diamine?
5-chloro-4-N-(3-imidazol-1-ylpropyl)-2-N-methylpyrimidine-2,4-diamine has a molecular weight of 266.74 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(3-imidazol-1-ylpropyl)-2-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80753932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).