methyl 2-[7-oxo-2-[(4-propan-2-yloxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate

C18H21N5O4 — CID 23610739

IUPACmethyl 2-[7-oxo-2-[(4-propan-2-yloxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate
SMILESCOC(=O)Cc1cc(=O)n2[nH]c(NCc3ccc(OC(C)C)cc3)nc2n1
InChIInChI=1S/C18H21N5O4/c1-11(2)27-14-6-4-12(5-7-14)10-19-17-21-18-20-13(9-16(25)26-3)8-15(24)23(18)22-17/h4-8,11H,9-10H2,1-3H3,(H2,19,20,21,22)
InChIKeyKMOQSCYSHKXFFB-UHFFFAOYSA-N
MW371.40 g/mol
LogP1.53
Rot. Bonds7

About methyl 2-[7-oxo-2-[(4-propan-2-yloxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate

methyl 2-[7-oxo-2-[(4-propan-2-yloxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate (PubChem CID 23610739) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is methyl 2-[7-oxo-2-[(4-propan-2-yloxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[7-oxo-2-[(4-propan-2-yloxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate
PubChem CID23610739
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Namemethyl 2-[7-oxo-2-[(4-propan-2-yloxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate
SMILESCOC(=O)Cc1cc(=O)n2[nH]c(NCc3ccc(OC(C)C)cc3)nc2n1
InChIInChI=1S/C18H21N5O4/c1-11(2)27-14-6-4-12(5-7-14)10-19-17-21-18-20-13(9-16(25)26-3)8-15(24)23(18)22-17/h4-8,11H,9-10H2,1-3H3,(H2,19,20,21,22)
InChIKeyKMOQSCYSHKXFFB-UHFFFAOYSA-N
XLogP1.53
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[7-oxo-2-[(4-propan-2-yloxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate with MolForge

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Related Compounds

methyl 2-[2-[(4-methoxyphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate
CID 23610617
5-ethyl-2-[(4-propan-2-yloxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 23610740
5-methyl-2-[(4-propan-2-yloxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 23610771
5-[(4-chloroanilino)methyl]-2-[(4-methoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53208005
methyl 2-(2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acetate
CID 666935
methyl 2-(2-methylsulfanyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)acetate
CID 1474397
6-benzyl-5-methyl-2-[(4-propan-2-yloxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 23610774
2-[(4-fluorophenyl)methylamino]-5-[(4-methylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 53208037
5-[(3,4-dimethylanilino)methyl]-2-[(4-ethoxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 50747463
2-[(3-chlorophenyl)methylamino]-5-ethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 23610648
2-(4-methoxyphenyl)-N-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 23607375
2-[(2-ethoxyphenyl)methylamino]-5-propyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 3486325

Frequently Asked Questions

What is the IUPAC name of methyl 2-[7-oxo-2-[(4-propan-2-yloxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate?
The IUPAC name of methyl 2-[7-oxo-2-[(4-propan-2-yloxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate (CID 23610739) is methyl 2-[7-oxo-2-[(4-propan-2-yloxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate.
What is the SMILES notation for methyl 2-[7-oxo-2-[(4-propan-2-yloxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate?
The canonical SMILES for methyl 2-[7-oxo-2-[(4-propan-2-yloxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate is COC(=O)Cc1cc(=O)n2[nH]c(NCc3ccc(OC(C)C)cc3)nc2n1.
What is the InChIKey of methyl 2-[7-oxo-2-[(4-propan-2-yloxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate?
The InChIKey is KMOQSCYSHKXFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-11(2)27-14-6-4-12(5-7-14)10-19-17-21-18-20-13(9-16(25)26-3)8-15(24)23(18)22-17/h4-8,11H,9-10H2,1-3H3,(H2,19,20,21,22).
What are the key properties of methyl 2-[7-oxo-2-[(4-propan-2-yloxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate?
methyl 2-[7-oxo-2-[(4-propan-2-yloxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate has a molecular weight of 371.40 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[7-oxo-2-[(4-propan-2-yloxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate is sourced from PubChem (CID 23610739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).