4-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-5,6-dimethylpyrimidine-2,4-diamine

C13H21N7O — CID 72853296

IUPAC4-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-5,6-dimethylpyrimidine-2,4-diamine
SMILESCOCCCn1cnnc1CNc1nc(N)nc(C)c1C
InChIInChI=1S/C13H21N7O/c1-9-10(2)17-13(14)18-12(9)15-7-11-19-16-8-20(11)5-4-6-21-3/h8H,4-7H2,1-3H3,(H3,14,15,17,18)
InChIKeyXXYFTOABWCMKAF-UHFFFAOYSA-N
MW291.36 g/mol
LogP0.92
Rot. Bonds7

About 4-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-5,6-dimethylpyrimidine-2,4-diamine

4-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-5,6-dimethylpyrimidine-2,4-diamine (PubChem CID 72853296) has the molecular formula C13H21N7O and a molecular weight of 291.36 g/mol. Its IUPAC name is 4-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-5,6-dimethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-5,6-dimethylpyrimidine-2,4-diamine
PubChem CID72853296
Molecular FormulaC13H21N7O
Molecular Weight291.36 g/mol
Exact Mass291.18
IUPAC Name4-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-5,6-dimethylpyrimidine-2,4-diamine
SMILESCOCCCn1cnnc1CNc1nc(N)nc(C)c1C
InChIInChI=1S/C13H21N7O/c1-9-10(2)17-13(14)18-12(9)15-7-11-19-16-8-20(11)5-4-6-21-3/h8H,4-7H2,1-3H3,(H3,14,15,17,18)
InChIKeyXXYFTOABWCMKAF-UHFFFAOYSA-N
XLogP0.92
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 50.92
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

4-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 56895806
1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]-N-methylmethanamine
CID 98013965
N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-4-methylpyrimidin-2-amine
CID 72842483
N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-6-methylpyrazin-2-amine
CID 134709049
N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]ethanesulfonamide
CID 131901484
1-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-3-[(4-methylphenyl)methyl]urea
CID 131938862
N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-amine
CID 131913113
N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-2-pyrrolidin-1-ylacetamide
CID 91785470
N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 131920489
2-ethyl-4-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-methylpyrimidine-4,6-diamine
CID 106304545
2-methoxy-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide
CID 131938285
4-methoxy-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-2,3,6-trimethylbenzenesulfonamide
CID 131951972

Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-5,6-dimethylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-5,6-dimethylpyrimidine-2,4-diamine (CID 72853296) is 4-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-5,6-dimethylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-5,6-dimethylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-5,6-dimethylpyrimidine-2,4-diamine is COCCCn1cnnc1CNc1nc(N)nc(C)c1C.
What is the InChIKey of 4-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-5,6-dimethylpyrimidine-2,4-diamine?
The InChIKey is XXYFTOABWCMKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N7O/c1-9-10(2)17-13(14)18-12(9)15-7-11-19-16-8-20(11)5-4-6-21-3/h8H,4-7H2,1-3H3,(H3,14,15,17,18).
What are the key properties of 4-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-5,6-dimethylpyrimidine-2,4-diamine?
4-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-5,6-dimethylpyrimidine-2,4-diamine has a molecular weight of 291.36 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-5,6-dimethylpyrimidine-2,4-diamine is sourced from PubChem (CID 72853296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).