(7S)-7-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C16H20N4O2 — CID 137094208

IUPAC(7S)-7-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCOc1cc(C)c([C@@H]2CC(=O)Nc3ncnn32)cc1C(C)C
InChIInChI=1S/C16H20N4O2/c1-9(2)11-6-12(10(3)5-14(11)22-4)13-7-15(21)19-16-17-8-18-20(13)16/h5-6,8-9,13H,7H2,1-4H3,(H,17,18,19,21)/t13-/m0/s1
InChIKeyXUJKVBQQHSYSIY-ZDUSSCGKSA-N
MW300.36 g/mol
LogP2.65
Rot. Bonds3

About (7S)-7-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

(7S)-7-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 137094208) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is (7S)-7-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name(7S)-7-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID137094208
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name(7S)-7-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESCOc1cc(C)c([C@@H]2CC(=O)Nc3ncnn32)cc1C(C)C
InChIInChI=1S/C16H20N4O2/c1-9(2)11-6-12(10(3)5-14(11)22-4)13-7-15(21)19-16-17-8-18-20(13)16/h5-6,8-9,13H,7H2,1-4H3,(H,17,18,19,21)/t13-/m0/s1
InChIKeyXUJKVBQQHSYSIY-ZDUSSCGKSA-N
XLogP2.65
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 3650878
(7S)-7-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137129590
(7S)-7-(4,8-dimethoxynaphthalen-1-yl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137093714
7-(2-bromo-4-butoxy-5-methoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 4233862
(7S)-7-(2,4-dichlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137042782
(7R)-7-(2-chlorophenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137119585
7-(3-methoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 4308185
(7R)-7-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137129690
(7R)-7-(2-methoxynaphthalen-1-yl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137042841
(7R)-7-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137045202
(7R)-7-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137094325
(7S)-7-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137042770

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of (7S)-7-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 137094208) is (7S)-7-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for (7S)-7-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for (7S)-7-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is COc1cc(C)c([C@@H]2CC(=O)Nc3ncnn32)cc1C(C)C.
What is the InChIKey of (7S)-7-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is XUJKVBQQHSYSIY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-9(2)11-6-12(10(3)5-14(11)22-4)13-7-15(21)19-16-17-8-18-20(13)16/h5-6,8-9,13H,7H2,1-4H3,(H,17,18,19,21)/t13-/m0/s1.
What are the key properties of (7S)-7-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
(7S)-7-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 300.36 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 137094208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).