6-methoxy-4-N-[3-(triazol-1-yl)propyl]pyrimidine-4,5-diamine

C10H15N7O — CID 113412429

IUPAC6-methoxy-4-N-[3-(triazol-1-yl)propyl]pyrimidine-4,5-diamine
SMILESCOc1ncnc(NCCCn2ccnn2)c1N
InChIInChI=1S/C10H15N7O/c1-18-10-8(11)9(13-7-14-10)12-3-2-5-17-6-4-15-16-17/h4,6-7H,2-3,5,11H2,1H3,(H,12,13,14)
InChIKeyRRLYFGNHFKTCON-UHFFFAOYSA-N
MW249.28 g/mol
LogP0.16
Rot. Bonds6

About 6-methoxy-4-N-[3-(triazol-1-yl)propyl]pyrimidine-4,5-diamine

6-methoxy-4-N-[3-(triazol-1-yl)propyl]pyrimidine-4,5-diamine (PubChem CID 113412429) has the molecular formula C10H15N7O and a molecular weight of 249.28 g/mol. Its IUPAC name is 6-methoxy-4-N-[3-(triazol-1-yl)propyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-methoxy-4-N-[3-(triazol-1-yl)propyl]pyrimidine-4,5-diamine
PubChem CID113412429
Molecular FormulaC10H15N7O
Molecular Weight249.28 g/mol
Exact Mass249.13
IUPAC Name6-methoxy-4-N-[3-(triazol-1-yl)propyl]pyrimidine-4,5-diamine
SMILESCOc1ncnc(NCCCn2ccnn2)c1N
InChIInChI=1S/C10H15N7O/c1-18-10-8(11)9(13-7-14-10)12-3-2-5-17-6-4-15-16-17/h4,6-7H,2-3,5,11H2,1H3,(H,12,13,14)
InChIKeyRRLYFGNHFKTCON-UHFFFAOYSA-N
XLogP0.16
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(triazol-1-yl)propyl]-7H-purin-6-amine
CID 113412966
6-propan-2-yl-N-[3-(triazol-1-yl)propyl]pyrimidin-4-amine
CID 113412986
5-fluoro-N-[3-(triazol-1-yl)propyl]quinazolin-4-amine
CID 72923478
4-N-(3-imidazol-1-ylpropyl)-6-propan-2-yloxypyrimidine-4,5-diamine
CID 19152530
4-N-(3-imidazol-1-ylpropyl)-6-(2-methylpropoxy)pyrimidine-4,5-diamine
CID 82455220
6-methoxy-4-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrimidine-4,5-diamine
CID 113253638
6-N-(3-imidazol-1-ylpropyl)-4-N-(3-methoxypropyl)pyrimidine-4,5,6-triamine
CID 19144273
4-N,6-N-bis(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine
CID 19154189
6-methoxy-4-N-(2-methylprop-2-enyl)pyrimidine-4,5-diamine
CID 114615244
4-N-[2-(triazol-1-yl)ethyl]pyrido[2,3-d]pyrimidine-4,7-diamine
CID 133449329
6-methoxy-4-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrimidine-4,5-diamine
CID 106394063
4-N-butyl-6-(4-methoxyphenoxy)pyrimidine-4,5-diamine
CID 19134955

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-4-N-[3-(triazol-1-yl)propyl]pyrimidine-4,5-diamine?
The IUPAC name of 6-methoxy-4-N-[3-(triazol-1-yl)propyl]pyrimidine-4,5-diamine (CID 113412429) is 6-methoxy-4-N-[3-(triazol-1-yl)propyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 6-methoxy-4-N-[3-(triazol-1-yl)propyl]pyrimidine-4,5-diamine?
The canonical SMILES for 6-methoxy-4-N-[3-(triazol-1-yl)propyl]pyrimidine-4,5-diamine is COc1ncnc(NCCCn2ccnn2)c1N.
What is the InChIKey of 6-methoxy-4-N-[3-(triazol-1-yl)propyl]pyrimidine-4,5-diamine?
The InChIKey is RRLYFGNHFKTCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N7O/c1-18-10-8(11)9(13-7-14-10)12-3-2-5-17-6-4-15-16-17/h4,6-7H,2-3,5,11H2,1H3,(H,12,13,14).
What are the key properties of 6-methoxy-4-N-[3-(triazol-1-yl)propyl]pyrimidine-4,5-diamine?
6-methoxy-4-N-[3-(triazol-1-yl)propyl]pyrimidine-4,5-diamine has a molecular weight of 249.28 g/mol, XLogP of 0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-4-N-[3-(triazol-1-yl)propyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 113412429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).