6-[(4-chlorophenyl)methyl]-5-methyl-2-[1-(4-phenylpiperazin-1-yl)ethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C25H27ClN6O — CID 168679291

IUPAC6-[(4-chlorophenyl)methyl]-5-methyl-2-[1-(4-phenylpiperazin-1-yl)ethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(C(C)N3CCN(c4ccccc4)CC3)[nH]n2c(=O)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN6O/c1-17-22(16-19-8-10-20(26)11-9-19)24(33)32-25(27-17)28-23(29-32)18(2)30-12-14-31(15-13-30)21-6-4-3-5-7-21/h3-11,18H,12-16H2,1-2H3,(H,27,28,29)
InChIKeyBUMNTXKFFVGHNS-UHFFFAOYSA-N
MW462.99 g/mol
LogP3.85
Rot. Bonds5

About 6-[(4-chlorophenyl)methyl]-5-methyl-2-[1-(4-phenylpiperazin-1-yl)ethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

6-[(4-chlorophenyl)methyl]-5-methyl-2-[1-(4-phenylpiperazin-1-yl)ethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 168679291) has the molecular formula C25H27ClN6O and a molecular weight of 462.99 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-5-methyl-2-[1-(4-phenylpiperazin-1-yl)ethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methyl]-5-methyl-2-[1-(4-phenylpiperazin-1-yl)ethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID168679291
Molecular FormulaC25H27ClN6O
Molecular Weight462.99 g/mol
Exact Mass462.19
IUPAC Name6-[(4-chlorophenyl)methyl]-5-methyl-2-[1-(4-phenylpiperazin-1-yl)ethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(C(C)N3CCN(c4ccccc4)CC3)[nH]n2c(=O)c1Cc1ccc(Cl)cc1
InChIInChI=1S/C25H27ClN6O/c1-17-22(16-19-8-10-20(26)11-9-19)24(33)32-25(27-17)28-23(29-32)18(2)30-12-14-31(15-13-30)21-6-4-3-5-7-21/h3-11,18H,12-16H2,1-2H3,(H,27,28,29)
InChIKeyBUMNTXKFFVGHNS-UHFFFAOYSA-N
XLogP3.85
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.99
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methyl]-5-methyl-2-[1-(4-phenylpiperazin-1-yl)ethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-[(4-chlorophenyl)methyl]-5-methyl-2-[1-(4-phenylpiperazin-1-yl)ethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 168679291) is 6-[(4-chlorophenyl)methyl]-5-methyl-2-[1-(4-phenylpiperazin-1-yl)ethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-[(4-chlorophenyl)methyl]-5-methyl-2-[1-(4-phenylpiperazin-1-yl)ethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-[(4-chlorophenyl)methyl]-5-methyl-2-[1-(4-phenylpiperazin-1-yl)ethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1nc2nc(C(C)N3CCN(c4ccccc4)CC3)[nH]n2c(=O)c1Cc1ccc(Cl)cc1.
What is the InChIKey of 6-[(4-chlorophenyl)methyl]-5-methyl-2-[1-(4-phenylpiperazin-1-yl)ethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is BUMNTXKFFVGHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O/c1-17-22(16-19-8-10-20(26)11-9-19)24(33)32-25(27-17)28-23(29-32)18(2)30-12-14-31(15-13-30)21-6-4-3-5-7-21/h3-11,18H,12-16H2,1-2H3,(H,27,28,29).
What are the key properties of 6-[(4-chlorophenyl)methyl]-5-methyl-2-[1-(4-phenylpiperazin-1-yl)ethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-[(4-chlorophenyl)methyl]-5-methyl-2-[1-(4-phenylpiperazin-1-yl)ethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 462.99 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methyl]-5-methyl-2-[1-(4-phenylpiperazin-1-yl)ethyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 168679291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).