2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide

C18H19ClN6O3 — CID 3240167

IUPAC2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)NCC1CCCO1
InChIInChI=1S/C18H19ClN6O3/c19-13-5-3-12(4-6-13)9-25-17-16(22-23-25)18(27)24(11-21-17)10-15(26)20-8-14-2-1-7-28-14/h3-6,11,14H,1-2,7-10H2,(H,20,26)
InChIKeyRVBKBMLAJMTECW-UHFFFAOYSA-N
MW402.84 g/mol
LogP0.98
Rot. Bonds6

About 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide

2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 3240167) has the molecular formula C18H19ClN6O3 and a molecular weight of 402.84 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID3240167
Molecular FormulaC18H19ClN6O3
Molecular Weight402.84 g/mol
Exact Mass402.12
IUPAC Name2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)NCC1CCCO1
InChIInChI=1S/C18H19ClN6O3/c19-13-5-3-12(4-6-13)9-25-17-16(22-23-25)18(27)24(11-21-17)10-15(26)20-8-14-2-1-7-28-14/h3-6,11,14H,1-2,7-10H2,(H,20,26)
InChIKeyRVBKBMLAJMTECW-UHFFFAOYSA-N
XLogP0.98
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.84
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide (CID 3240167) is 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide is O=C(Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O)NCC1CCCO1.
What is the InChIKey of 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is RVBKBMLAJMTECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O3/c19-13-5-3-12(4-6-13)9-25-17-16(22-23-25)18(27)24(11-21-17)10-15(26)20-8-14-2-1-7-28-14/h3-6,11,14H,1-2,7-10H2,(H,20,26).
What are the key properties of 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide?
2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 402.84 g/mol, XLogP of 0.98, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)methyl]-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 3240167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).