6-chloro-5-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine

C8H9ClN6O — CID 106193149

IUPAC6-chloro-5-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine
SMILESCOc1c(Cl)ncnc1NCc1ncn[nH]1
InChIInChI=1S/C8H9ClN6O/c1-16-6-7(9)12-3-13-8(6)10-2-5-11-4-14-15-5/h3-4H,2H2,1H3,(H,10,12,13)(H,11,14,15)
InChIKeyYIROELMYYQHULW-UHFFFAOYSA-N
MW240.65 g/mol
LogP0.87
Rot. Bonds4

About 6-chloro-5-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine

6-chloro-5-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine (PubChem CID 106193149) has the molecular formula C8H9ClN6O and a molecular weight of 240.65 g/mol. Its IUPAC name is 6-chloro-5-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-5-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine
PubChem CID106193149
Molecular FormulaC8H9ClN6O
Molecular Weight240.65 g/mol
Exact Mass240.05
IUPAC Name6-chloro-5-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine
SMILESCOc1c(Cl)ncnc1NCc1ncn[nH]1
InChIInChI=1S/C8H9ClN6O/c1-16-6-7(9)12-3-13-8(6)10-2-5-11-4-14-15-5/h3-4H,2H2,1H3,(H,10,12,13)(H,11,14,15)
InChIKeyYIROELMYYQHULW-UHFFFAOYSA-N
XLogP0.87
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.65
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-5-methoxy-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine
CID 106195121
4-chloro-6-(1H-1,2,4-triazol-5-ylmethylamino)pyrimidine-5-carbaldehyde
CID 106193137
4-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)phthalazin-1-amine
CID 106193133
6-chloro-5-methoxy-N-(pyridazin-3-ylmethyl)pyrimidin-4-amine
CID 106897364
4-[[(6-chloro-5-methoxypyrimidin-4-yl)amino]methyl]-3H-1,3-thiazol-2-one
CID 106383043
6-chloro-5-methoxy-N-[[3-(methoxymethyl)phenyl]methyl]pyrimidin-4-amine
CID 106193509
6-chloro-5-methoxy-N-(3-methylpentan-3-yl)pyrimidin-4-amine
CID 106330892
6-chloro-N-(2-ethoxy-2-methylpropyl)-5-methoxypyrimidin-4-amine
CID 114943689
5-[(6-chloro-5-methoxypyrimidin-4-yl)amino]pentan-1-ol
CID 107318311
4-methoxy-5-N-(1H-1,2,4-triazol-5-ylmethyl)-1,2-thiazole-3,5-diamine
CID 103383188
[1-[[(6-chloro-5-methoxypyrimidin-4-yl)amino]methyl]cyclopropyl]methanol
CID 115455244
1-[(6-chloro-5-methoxypyrimidin-4-yl)amino]-2-methylpentan-2-ol
CID 106293481

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-5-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine (CID 106193149) is 6-chloro-5-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-5-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-5-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine is COc1c(Cl)ncnc1NCc1ncn[nH]1.
What is the InChIKey of 6-chloro-5-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine?
The InChIKey is YIROELMYYQHULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN6O/c1-16-6-7(9)12-3-13-8(6)10-2-5-11-4-14-15-5/h3-4H,2H2,1H3,(H,10,12,13)(H,11,14,15).
What are the key properties of 6-chloro-5-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine?
6-chloro-5-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine has a molecular weight of 240.65 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methoxy-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 106193149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).