(7S)-7-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-methylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one

C14H13BrN4O3S — CID 52525343

IUPAC(7S)-7-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-methylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCOc1cc(Br)cc([C@@H]2NC(=O)c3cnc(SC)nc3N2)c1O
InChIInChI=1S/C14H13BrN4O3S/c1-22-9-4-6(15)3-7(10(9)20)11-17-12-8(13(21)18-11)5-16-14(19-12)23-2/h3-5,11,20H,1-2H3,(H,18,21)(H,16,17,19)/t11-/m0/s1
InChIKeyGBUOJGYVLBXWKN-NSHDSACASA-N
MW397.25 g/mol
LogP2.53
Rot. Bonds3

About (7S)-7-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-methylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one

(7S)-7-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-methylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 52525343) has the molecular formula C14H13BrN4O3S and a molecular weight of 397.25 g/mol. Its IUPAC name is (7S)-7-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-methylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name(7S)-7-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-methylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one
PubChem CID52525343
Molecular FormulaC14H13BrN4O3S
Molecular Weight397.25 g/mol
Exact Mass395.99
IUPAC Name(7S)-7-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-methylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCOc1cc(Br)cc([C@@H]2NC(=O)c3cnc(SC)nc3N2)c1O
InChIInChI=1S/C14H13BrN4O3S/c1-22-9-4-6(15)3-7(10(9)20)11-17-12-8(13(21)18-11)5-16-14(19-12)23-2/h3-5,11,20H,1-2H3,(H,18,21)(H,16,17,19)/t11-/m0/s1
InChIKeyGBUOJGYVLBXWKN-NSHDSACASA-N
XLogP2.53
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.25
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-methylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of (7S)-7-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-methylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one (CID 52525343) is (7S)-7-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-methylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for (7S)-7-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-methylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for (7S)-7-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-methylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one is COc1cc(Br)cc([C@@H]2NC(=O)c3cnc(SC)nc3N2)c1O.
What is the InChIKey of (7S)-7-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-methylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is GBUOJGYVLBXWKN-NSHDSACASA-N. The full InChI is InChI=1S/C14H13BrN4O3S/c1-22-9-4-6(15)3-7(10(9)20)11-17-12-8(13(21)18-11)5-16-14(19-12)23-2/h3-5,11,20H,1-2H3,(H,18,21)(H,16,17,19)/t11-/m0/s1.
What are the key properties of (7S)-7-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-methylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one?
(7S)-7-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-methylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 397.25 g/mol, XLogP of 2.53, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(5-bromo-2-hydroxy-3-methoxyphenyl)-2-methylsulfanyl-7,8-dihydro-6H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 52525343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).