(7-chloro-9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl morpholine-4-carbodithioate

C14H14ClN3O3S2 — CID 167023191

IUPAC(7-chloro-9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl morpholine-4-carbodithioate
SMILESO=c1cc(CSC(=S)N2CCOCC2)nc2c(O)cc(Cl)cn12
InChIInChI=1S/C14H14ClN3O3S2/c15-9-5-11(19)13-16-10(6-12(20)18(13)7-9)8-23-14(22)17-1-3-21-4-2-17/h5-7,19H,1-4,8H2
InChIKeyDQOBJMUIEJFUTD-UHFFFAOYSA-N
MW371.87 g/mol
LogP1.90
Rot. Bonds2

About (7-chloro-9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl morpholine-4-carbodithioate

(7-chloro-9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl morpholine-4-carbodithioate (PubChem CID 167023191) has the molecular formula C14H14ClN3O3S2 and a molecular weight of 371.87 g/mol. Its IUPAC name is (7-chloro-9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl morpholine-4-carbodithioate.

Molecular Properties

Compound Name(7-chloro-9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl morpholine-4-carbodithioate
PubChem CID167023191
Molecular FormulaC14H14ClN3O3S2
Molecular Weight371.87 g/mol
Exact Mass371.02
IUPAC Name(7-chloro-9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl morpholine-4-carbodithioate
SMILESO=c1cc(CSC(=S)N2CCOCC2)nc2c(O)cc(Cl)cn12
InChIInChI=1S/C14H14ClN3O3S2/c15-9-5-11(19)13-16-10(6-12(20)18(13)7-9)8-23-14(22)17-1-3-21-4-2-17/h5-7,19H,1-4,8H2
InChIKeyDQOBJMUIEJFUTD-UHFFFAOYSA-N
XLogP1.90
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-chloro-9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl morpholine-4-carbodithioate?
The IUPAC name of (7-chloro-9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl morpholine-4-carbodithioate (CID 167023191) is (7-chloro-9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl morpholine-4-carbodithioate.
What is the SMILES notation for (7-chloro-9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl morpholine-4-carbodithioate?
The canonical SMILES for (7-chloro-9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl morpholine-4-carbodithioate is O=c1cc(CSC(=S)N2CCOCC2)nc2c(O)cc(Cl)cn12.
What is the InChIKey of (7-chloro-9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl morpholine-4-carbodithioate?
The InChIKey is DQOBJMUIEJFUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3S2/c15-9-5-11(19)13-16-10(6-12(20)18(13)7-9)8-23-14(22)17-1-3-21-4-2-17/h5-7,19H,1-4,8H2.
What are the key properties of (7-chloro-9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl morpholine-4-carbodithioate?
(7-chloro-9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl morpholine-4-carbodithioate has a molecular weight of 371.87 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl morpholine-4-carbodithioate is sourced from PubChem (CID 167023191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).