6-bromo-2-(dimethylaminosulfanyloxy)-8-ethylpyrido[2,3-d]pyrimidin-7-one;sulfane

C11H15BrN4O2S2 — CID 154981139

IUPAC6-bromo-2-(dimethylaminosulfanyloxy)-8-ethylpyrido[2,3-d]pyrimidin-7-one;sulfane
SMILESCCn1c(=O)c(Br)cc2cnc(OSN(C)C)nc21.S
InChIInChI=1S/C11H13BrN4O2S.H2S/c1-4-16-9-7(5-8(12)10(16)17)6-13-11(14-9)18-19-15(2)3;/h5-6H,4H2,1-3H3;1H2
InChIKeyZCWPEVPGECPDPH-UHFFFAOYSA-N
MW379.31 g/mol
LogP2.19
Rot. Bonds4

About 6-bromo-2-(dimethylaminosulfanyloxy)-8-ethylpyrido[2,3-d]pyrimidin-7-one;sulfane

6-bromo-2-(dimethylaminosulfanyloxy)-8-ethylpyrido[2,3-d]pyrimidin-7-one;sulfane (PubChem CID 154981139) has the molecular formula C11H15BrN4O2S2 and a molecular weight of 379.31 g/mol. Its IUPAC name is 6-bromo-2-(dimethylaminosulfanyloxy)-8-ethylpyrido[2,3-d]pyrimidin-7-one;sulfane.

Molecular Properties

Compound Name6-bromo-2-(dimethylaminosulfanyloxy)-8-ethylpyrido[2,3-d]pyrimidin-7-one;sulfane
PubChem CID154981139
Molecular FormulaC11H15BrN4O2S2
Molecular Weight379.31 g/mol
Exact Mass377.98
IUPAC Name6-bromo-2-(dimethylaminosulfanyloxy)-8-ethylpyrido[2,3-d]pyrimidin-7-one;sulfane
SMILESCCn1c(=O)c(Br)cc2cnc(OSN(C)C)nc21.S
InChIInChI=1S/C11H13BrN4O2S.H2S/c1-4-16-9-7(5-8(12)10(16)17)6-13-11(14-9)18-19-15(2)3;/h5-6H,4H2,1-3H3;1H2
InChIKeyZCWPEVPGECPDPH-UHFFFAOYSA-N
XLogP2.19
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.31
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 15
CID 5330201
C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 16
CID 5330202
6-Bromo-2-chloro-8-cyclopentyl-5-methyl-8H-pyrido(2,3-d)pyrimidin-7-one
CID 44248249
C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 14
CID 5330200
8-Ethyl-2-(methylthio)pyrido[2,3-d]pyrimidin-7(8H)-one
CID 10560946
8-methyl-2-(methylsulfanyl)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 10750835
2-Aminopyrido[2,3-d]pyrimidin-7(8H)-one
CID 5373808
6-Amino-2,8-Dimethylpyrido[2,3-D]pyrimidin-7(8h)-One
CID 72201016
4-(dimethylamino)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
CID 91812682
2-Methylsulfanyl-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one
CID 69904781
2-Chloro-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one
CID 88044015
8-(2,2,2-Trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one
CID 141043951

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(dimethylaminosulfanyloxy)-8-ethylpyrido[2,3-d]pyrimidin-7-one;sulfane?
The IUPAC name of 6-bromo-2-(dimethylaminosulfanyloxy)-8-ethylpyrido[2,3-d]pyrimidin-7-one;sulfane (CID 154981139) is 6-bromo-2-(dimethylaminosulfanyloxy)-8-ethylpyrido[2,3-d]pyrimidin-7-one;sulfane.
What is the SMILES notation for 6-bromo-2-(dimethylaminosulfanyloxy)-8-ethylpyrido[2,3-d]pyrimidin-7-one;sulfane?
The canonical SMILES for 6-bromo-2-(dimethylaminosulfanyloxy)-8-ethylpyrido[2,3-d]pyrimidin-7-one;sulfane is CCn1c(=O)c(Br)cc2cnc(OSN(C)C)nc21.S.
What is the InChIKey of 6-bromo-2-(dimethylaminosulfanyloxy)-8-ethylpyrido[2,3-d]pyrimidin-7-one;sulfane?
The InChIKey is ZCWPEVPGECPDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4O2S.H2S/c1-4-16-9-7(5-8(12)10(16)17)6-13-11(14-9)18-19-15(2)3;/h5-6H,4H2,1-3H3;1H2.
What are the key properties of 6-bromo-2-(dimethylaminosulfanyloxy)-8-ethylpyrido[2,3-d]pyrimidin-7-one;sulfane?
6-bromo-2-(dimethylaminosulfanyloxy)-8-ethylpyrido[2,3-d]pyrimidin-7-one;sulfane has a molecular weight of 379.31 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(dimethylaminosulfanyloxy)-8-ethylpyrido[2,3-d]pyrimidin-7-one;sulfane is sourced from PubChem (CID 154981139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).