2-[(4-chlorophenyl)methylamino]-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C19H24ClN7O2 — CID 53003305

IUPAC2-[(4-chlorophenyl)methylamino]-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CN2CCN(CCO)CC2)nc2nc(NCc3ccc(Cl)cc3)[nH]n12
InChIInChI=1S/C19H24ClN7O2/c20-15-3-1-14(2-4-15)12-21-18-23-19-22-16(11-17(29)27(19)24-18)13-26-7-5-25(6-8-26)9-10-28/h1-4,11,28H,5-10,12-13H2,(H2,21,22,23,24)
InChIKeyMEBNXHYUZPZWLC-UHFFFAOYSA-N
MW417.90 g/mol
LogP0.79
Rot. Bonds7

About 2-[(4-chlorophenyl)methylamino]-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-[(4-chlorophenyl)methylamino]-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 53003305) has the molecular formula C19H24ClN7O2 and a molecular weight of 417.90 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylamino]-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylamino]-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID53003305
Molecular FormulaC19H24ClN7O2
Molecular Weight417.90 g/mol
Exact Mass417.17
IUPAC Name2-[(4-chlorophenyl)methylamino]-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(CN2CCN(CCO)CC2)nc2nc(NCc3ccc(Cl)cc3)[nH]n12
InChIInChI=1S/C19H24ClN7O2/c20-15-3-1-14(2-4-15)12-21-18-23-19-22-16(11-17(29)27(19)24-18)13-26-7-5-25(6-8-26)9-10-28/h1-4,11,28H,5-10,12-13H2,(H2,21,22,23,24)
InChIKeyMEBNXHYUZPZWLC-UHFFFAOYSA-N
XLogP0.79
TPSA101.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylamino]-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-[(4-chlorophenyl)methylamino]-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 53003305) is 2-[(4-chlorophenyl)methylamino]-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylamino]-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylamino]-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is O=c1cc(CN2CCN(CCO)CC2)nc2nc(NCc3ccc(Cl)cc3)[nH]n12.
What is the InChIKey of 2-[(4-chlorophenyl)methylamino]-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is MEBNXHYUZPZWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN7O2/c20-15-3-1-14(2-4-15)12-21-18-23-19-22-16(11-17(29)27(19)24-18)13-26-7-5-25(6-8-26)9-10-28/h1-4,11,28H,5-10,12-13H2,(H2,21,22,23,24).
What are the key properties of 2-[(4-chlorophenyl)methylamino]-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-[(4-chlorophenyl)methylamino]-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 417.90 g/mol, XLogP of 0.79, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylamino]-5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 53003305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).