2-[2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-yl]sulfanyl-N,N-diethylethanamine

C16H23ClN6OS2 — CID 13043377

IUPAC2-[2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-yl]sulfanyl-N,N-diethylethanamine
SMILESCCN(CC)CCSc1ncnc2c(N3CCS(=O)CC3)nc(Cl)nc12
InChIInChI=1S/C16H23ClN6OS2/c1-3-22(4-2)5-8-25-15-13-12(18-11-19-15)14(21-16(17)20-13)23-6-9-26(24)10-7-23/h11H,3-10H2,1-2H3
InChIKeyRBODBHPMOUBYHK-UHFFFAOYSA-N
MW414.99 g/mol
LogP2.08
Rot. Bonds7

About 2-[2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-yl]sulfanyl-N,N-diethylethanamine

2-[2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-yl]sulfanyl-N,N-diethylethanamine (PubChem CID 13043377) has the molecular formula C16H23ClN6OS2 and a molecular weight of 414.99 g/mol. Its IUPAC name is 2-[2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-yl]sulfanyl-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-yl]sulfanyl-N,N-diethylethanamine
PubChem CID13043377
Molecular FormulaC16H23ClN6OS2
Molecular Weight414.99 g/mol
Exact Mass414.11
IUPAC Name2-[2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-yl]sulfanyl-N,N-diethylethanamine
SMILESCCN(CC)CCSc1ncnc2c(N3CCS(=O)CC3)nc(Cl)nc12
InChIInChI=1S/C16H23ClN6OS2/c1-3-22(4-2)5-8-25-15-13-12(18-11-19-15)14(21-16(17)20-13)23-6-9-26(24)10-7-23/h11H,3-10H2,1-2H3
InChIKeyRBODBHPMOUBYHK-UHFFFAOYSA-N
XLogP2.08
TPSA75.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.99
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-yl]sulfanyl-N,N-diethylethanamine?
The IUPAC name of 2-[2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-yl]sulfanyl-N,N-diethylethanamine (CID 13043377) is 2-[2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-yl]sulfanyl-N,N-diethylethanamine.
What is the SMILES notation for 2-[2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-yl]sulfanyl-N,N-diethylethanamine?
The canonical SMILES for 2-[2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-yl]sulfanyl-N,N-diethylethanamine is CCN(CC)CCSc1ncnc2c(N3CCS(=O)CC3)nc(Cl)nc12.
What is the InChIKey of 2-[2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-yl]sulfanyl-N,N-diethylethanamine?
The InChIKey is RBODBHPMOUBYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN6OS2/c1-3-22(4-2)5-8-25-15-13-12(18-11-19-15)14(21-16(17)20-13)23-6-9-26(24)10-7-23/h11H,3-10H2,1-2H3.
What are the key properties of 2-[2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-yl]sulfanyl-N,N-diethylethanamine?
2-[2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-yl]sulfanyl-N,N-diethylethanamine has a molecular weight of 414.99 g/mol, XLogP of 2.08, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-yl]sulfanyl-N,N-diethylethanamine is sourced from PubChem (CID 13043377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).