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

C12H19N7O — CID 72871282

IUPAC4-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-N,5-dimethylpyrimidine-2,4-diamine
SMILESCOCCn1cnnc1CN(C)c1nc(N)ncc1C
InChIInChI=1S/C12H19N7O/c1-9-6-14-12(13)16-11(9)18(2)7-10-17-15-8-19(10)4-5-20-3/h6,8H,4-5,7H2,1-3H3,(H2,13,14,16)
InChIKeyQDGSWBIIZHLHPH-UHFFFAOYSA-N
MW277.33 g/mol
LogP0.24
Rot. Bonds6

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

4-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-N,5-dimethylpyrimidine-2,4-diamine (PubChem CID 72871282) has the molecular formula C12H19N7O and a molecular weight of 277.33 g/mol. Its IUPAC name is 4-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-N,5-dimethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-N,5-dimethylpyrimidine-2,4-diamine
PubChem CID72871282
Molecular FormulaC12H19N7O
Molecular Weight277.33 g/mol
Exact Mass277.17
IUPAC Name4-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-N,5-dimethylpyrimidine-2,4-diamine
SMILESCOCCn1cnnc1CN(C)c1nc(N)ncc1C
InChIInChI=1S/C12H19N7O/c1-9-6-14-12(13)16-11(9)18(2)7-10-17-15-8-19(10)4-5-20-3/h6,8H,4-5,7H2,1-3H3,(H2,13,14,16)
InChIKeyQDGSWBIIZHLHPH-UHFFFAOYSA-N
XLogP0.24
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-N,5-dimethylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-N,5-dimethylpyrimidine-2,4-diamine (CID 72871282) is 4-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-N,5-dimethylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-N,5-dimethylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-N,5-dimethylpyrimidine-2,4-diamine is COCCn1cnnc1CN(C)c1nc(N)ncc1C.
What is the InChIKey of 4-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-N,5-dimethylpyrimidine-2,4-diamine?
The InChIKey is QDGSWBIIZHLHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7O/c1-9-6-14-12(13)16-11(9)18(2)7-10-17-15-8-19(10)4-5-20-3/h6,8H,4-5,7H2,1-3H3,(H2,13,14,16).
What are the key properties of 4-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-N,5-dimethylpyrimidine-2,4-diamine?
4-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-N,5-dimethylpyrimidine-2,4-diamine has a molecular weight of 277.33 g/mol, XLogP of 0.24, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl]-4-N,5-dimethylpyrimidine-2,4-diamine is sourced from PubChem (CID 72871282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).