1-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-4-methoxy-2-methylbutan-2-ol

C12H18ClN5O2 — CID 106257301

IUPAC1-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-4-methoxy-2-methylbutan-2-ol
SMILESCOCCC(C)(O)CNc1c(C)c(Cl)nc2ncnn12
InChIInChI=1S/C12H18ClN5O2/c1-8-9(13)17-11-15-7-16-18(11)10(8)14-6-12(2,19)4-5-20-3/h7,14,19H,4-6H2,1-3H3
InChIKeyDSKZYIYBNDGCBJ-UHFFFAOYSA-N
MW299.76 g/mol
LogP1.29
Rot. Bonds6

About 1-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-4-methoxy-2-methylbutan-2-ol

1-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-4-methoxy-2-methylbutan-2-ol (PubChem CID 106257301) has the molecular formula C12H18ClN5O2 and a molecular weight of 299.76 g/mol. Its IUPAC name is 1-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-4-methoxy-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-4-methoxy-2-methylbutan-2-ol
PubChem CID106257301
Molecular FormulaC12H18ClN5O2
Molecular Weight299.76 g/mol
Exact Mass299.11
IUPAC Name1-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-4-methoxy-2-methylbutan-2-ol
SMILESCOCCC(C)(O)CNc1c(C)c(Cl)nc2ncnn12
InChIInChI=1S/C12H18ClN5O2/c1-8-9(13)17-11-15-7-16-18(11)10(8)14-6-12(2,19)4-5-20-3/h7,14,19H,4-6H2,1-3H3
InChIKeyDSKZYIYBNDGCBJ-UHFFFAOYSA-N
XLogP1.29
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-4-methoxy-2-methylbutan-2-ol?
The IUPAC name of 1-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-4-methoxy-2-methylbutan-2-ol (CID 106257301) is 1-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-4-methoxy-2-methylbutan-2-ol.
What is the SMILES notation for 1-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-4-methoxy-2-methylbutan-2-ol?
The canonical SMILES for 1-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-4-methoxy-2-methylbutan-2-ol is COCCC(C)(O)CNc1c(C)c(Cl)nc2ncnn12.
What is the InChIKey of 1-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-4-methoxy-2-methylbutan-2-ol?
The InChIKey is DSKZYIYBNDGCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN5O2/c1-8-9(13)17-11-15-7-16-18(11)10(8)14-6-12(2,19)4-5-20-3/h7,14,19H,4-6H2,1-3H3.
What are the key properties of 1-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-4-methoxy-2-methylbutan-2-ol?
1-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-4-methoxy-2-methylbutan-2-ol has a molecular weight of 299.76 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-6-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]-4-methoxy-2-methylbutan-2-ol is sourced from PubChem (CID 106257301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).