2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one

C14H14BrN3OS — CID 136941185

IUPAC2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSc2ccc(Br)cc2)nc2c1CNCC2
InChIInChI=1S/C14H14BrN3OS/c15-9-1-3-10(4-2-9)20-8-13-17-12-5-6-16-7-11(12)14(19)18-13/h1-4,16H,5-8H2,(H,17,18,19)
InChIKeyTWYHPPNHQCBOGA-UHFFFAOYSA-N
MW352.26 g/mol
LogP2.47
Rot. Bonds3

About 2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one

2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 136941185) has the molecular formula C14H14BrN3OS and a molecular weight of 352.26 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID136941185
Molecular FormulaC14H14BrN3OS
Molecular Weight352.26 g/mol
Exact Mass351.00
IUPAC Name2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CSc2ccc(Br)cc2)nc2c1CNCC2
InChIInChI=1S/C14H14BrN3OS/c15-9-1-3-10(4-2-9)20-8-13-17-12-5-6-16-7-11(12)14(19)18-13/h1-4,16H,5-8H2,(H,17,18,19)
InChIKeyTWYHPPNHQCBOGA-UHFFFAOYSA-N
XLogP2.47
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one (CID 136941185) is 2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(CSc2ccc(Br)cc2)nc2c1CNCC2.
What is the InChIKey of 2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is TWYHPPNHQCBOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3OS/c15-9-1-3-10(4-2-9)20-8-13-17-12-5-6-16-7-11(12)14(19)18-13/h1-4,16H,5-8H2,(H,17,18,19).
What are the key properties of 2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one?
2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 352.26 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfanylmethyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136941185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).