4-N-ethyl-2-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine

C12H19N7 — CID 50953787

IUPAC4-N-ethyl-2-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine
SMILESCCCn1cnnc1CNc1nccc(NCC)n1
InChIInChI=1S/C12H19N7/c1-3-7-19-9-16-18-11(19)8-15-12-14-6-5-10(17-12)13-4-2/h5-6,9H,3-4,7-8H2,1-2H3,(H2,13,14,15,17)
InChIKeyIYTSGVZGBKYWCF-UHFFFAOYSA-N
MW261.33 g/mol
LogP1.52
Rot. Bonds7

About 4-N-ethyl-2-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine

4-N-ethyl-2-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 50953787) has the molecular formula C12H19N7 and a molecular weight of 261.33 g/mol. Its IUPAC name is 4-N-ethyl-2-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-2-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine
PubChem CID50953787
Molecular FormulaC12H19N7
Molecular Weight261.33 g/mol
Exact Mass261.17
IUPAC Name4-N-ethyl-2-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine
SMILESCCCn1cnnc1CNc1nccc(NCC)n1
InChIInChI=1S/C12H19N7/c1-3-7-19-9-16-18-11(19)8-15-12-14-6-5-10(17-12)13-4-2/h5-6,9H,3-4,7-8H2,1-2H3,(H2,13,14,15,17)
InChIKeyIYTSGVZGBKYWCF-UHFFFAOYSA-N
XLogP1.52
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-N-ethyl-4-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 80830333
4-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-N-propylpyrimidine-2,4-diamine
CID 80829551
4-methyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]aniline
CID 55108086
N-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl]-4-methylpyrimidin-2-amine
CID 72842483
6-N-ethyl-4-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylpyrimidine-4,6-diamine
CID 106304567
2-N-ethyl-4-N-(2-pyrazol-1-ylethyl)pyrimidine-2,4-diamine
CID 80809040
4-N-[(4-chlorophenyl)methyl]-2-N-ethylpyrimidine-2,4-diamine
CID 80766149
N-[[4-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine
CID 72856089
N-[(4-propyl-1,2,4-triazol-3-yl)methyl]butan-2-amine
CID 62694664
2-N-ethyl-4-N-octylpyrimidine-2,4-diamine
CID 113336790
4-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-N-methylpyridine-2,4-diamine
CID 106304442
2-N-ethyl-4-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine
CID 80833263

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-2-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-ethyl-2-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine (CID 50953787) is 4-N-ethyl-2-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-ethyl-2-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-ethyl-2-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine is CCCn1cnnc1CNc1nccc(NCC)n1.
What is the InChIKey of 4-N-ethyl-2-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is IYTSGVZGBKYWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N7/c1-3-7-19-9-16-18-11(19)8-15-12-14-6-5-10(17-12)13-4-2/h5-6,9H,3-4,7-8H2,1-2H3,(H2,13,14,15,17).
What are the key properties of 4-N-ethyl-2-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine?
4-N-ethyl-2-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 261.33 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-2-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 50953787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).