(7R)-7-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

C15H13BrN4O3 — CID 137085136

IUPAC(7R)-7-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESC#CCOc1c(Br)cc([C@H]2CC(=O)Nc3ncnn32)cc1OC
InChIInChI=1S/C15H13BrN4O3/c1-3-4-23-14-10(16)5-9(6-12(14)22-2)11-7-13(21)19-15-17-8-18-20(11)15/h1,5-6,8,11H,4,7H2,2H3,(H,17,18,19,21)/t11-/m1/s1
InChIKeyCRCBXGMMPMWIJG-LLVKDONJSA-N
MW377.20 g/mol
LogP1.99
Rot. Bonds4

About (7R)-7-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one

(7R)-7-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (PubChem CID 137085136) has the molecular formula C15H13BrN4O3 and a molecular weight of 377.20 g/mol. Its IUPAC name is (7R)-7-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.

Molecular Properties

Compound Name(7R)-7-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
PubChem CID137085136
Molecular FormulaC15H13BrN4O3
Molecular Weight377.20 g/mol
Exact Mass376.02
IUPAC Name(7R)-7-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
SMILESC#CCOc1c(Br)cc([C@H]2CC(=O)Nc3ncnn32)cc1OC
InChIInChI=1S/C15H13BrN4O3/c1-3-4-23-14-10(16)5-9(6-12(14)22-2)11-7-13(21)19-15-17-8-18-20(11)15/h1,5-6,8,11H,4,7H2,2H3,(H,17,18,19,21)/t11-/m1/s1
InChIKeyCRCBXGMMPMWIJG-LLVKDONJSA-N
XLogP1.99
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.20
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

7-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 5000298
(7S)-7-(3,5-dibromo-4-prop-2-enoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137129596
(7S)-7-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137129590
(7S)-7-(5-bromo-2-prop-2-ynoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137093816
(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
7-(3-methoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 4308185
(7R)-7-[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137042803
(7R)-7-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137094305
7-(2-bromo-4-butoxy-5-methoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 4233862
(7R)-7-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137129684
(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
7-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 3638107

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The IUPAC name of (7R)-7-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one (CID 137085136) is (7R)-7-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one.
What is the SMILES notation for (7R)-7-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The canonical SMILES for (7R)-7-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is C#CCOc1c(Br)cc([C@H]2CC(=O)Nc3ncnn32)cc1OC.
What is the InChIKey of (7R)-7-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
The InChIKey is CRCBXGMMPMWIJG-LLVKDONJSA-N. The full InChI is InChI=1S/C15H13BrN4O3/c1-3-4-23-14-10(16)5-9(6-12(14)22-2)11-7-13(21)19-15-17-8-18-20(11)15/h1,5-6,8,11H,4,7H2,2H3,(H,17,18,19,21)/t11-/m1/s1.
What are the key properties of (7R)-7-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one?
(7R)-7-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one has a molecular weight of 377.20 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is sourced from PubChem (CID 137085136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).