(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium

C16H17BrN3OS+ — CID 9433932

IUPAC(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium
SMILESCc1ccsc1C[NH+](C)Cc1cc(=O)n2cc(Br)ccc2n1
InChIInChI=1S/C16H16BrN3OS/c1-11-5-6-22-14(11)10-19(2)9-13-7-16(21)20-8-12(17)3-4-15(20)18-13/h3-8H,9-10H2,1-2H3/p+1
InChIKeyDDGUIOIKICJXTP-UHFFFAOYSA-O
MW379.30 g/mol
LogP2.04
Rot. Bonds4

About (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium

(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium (PubChem CID 9433932) has the molecular formula C16H17BrN3OS+ and a molecular weight of 379.30 g/mol. Its IUPAC name is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium.

Molecular Properties

Compound Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium
PubChem CID9433932
Molecular FormulaC16H17BrN3OS+
Molecular Weight379.30 g/mol
Exact Mass378.03
IUPAC Name(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium
SMILESCc1ccsc1C[NH+](C)Cc1cc(=O)n2cc(Br)ccc2n1
InChIInChI=1S/C16H16BrN3OS/c1-11-5-6-22-14(11)10-19(2)9-13-7-16(21)20-8-12(17)3-4-15(20)18-13/h3-8H,9-10H2,1-2H3/p+1
InChIKeyDDGUIOIKICJXTP-UHFFFAOYSA-O
XLogP2.04
TPSA38.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium?
The IUPAC name of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium (CID 9433932) is (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium.
What is the SMILES notation for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium?
The canonical SMILES for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium is Cc1ccsc1C[NH+](C)Cc1cc(=O)n2cc(Br)ccc2n1.
What is the InChIKey of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium?
The InChIKey is DDGUIOIKICJXTP-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16BrN3OS/c1-11-5-6-22-14(11)10-19(2)9-13-7-16(21)20-8-12(17)3-4-15(20)18-13/h3-8H,9-10H2,1-2H3/p+1.
What are the key properties of (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium?
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium has a molecular weight of 379.30 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl-methyl-[(3-methylthiophen-2-yl)methyl]azanium is sourced from PubChem (CID 9433932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).