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

C18H27ClN6OS — CID 12817003

IUPAC2-chloro-N-octyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
SMILESCCCCCCCCNc1ncnc2c(N3CCS(=O)CC3)nc(Cl)nc12
InChIInChI=1S/C18H27ClN6OS/c1-2-3-4-5-6-7-8-20-16-14-15(21-13-22-16)17(24-18(19)23-14)25-9-11-27(26)12-10-25/h13H,2-12H2,1H3,(H,20,21,22)
InChIKeySVJWTQHVIIKANM-UHFFFAOYSA-N
MW410.98 g/mol
LogP3.41
Rot. Bonds9

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

2-chloro-N-octyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine (PubChem CID 12817003) has the molecular formula C18H27ClN6OS and a molecular weight of 410.98 g/mol. Its IUPAC name is 2-chloro-N-octyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine.

Molecular Properties

Compound Name2-chloro-N-octyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
PubChem CID12817003
Molecular FormulaC18H27ClN6OS
Molecular Weight410.98 g/mol
Exact Mass410.17
IUPAC Name2-chloro-N-octyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
SMILESCCCCCCCCNc1ncnc2c(N3CCS(=O)CC3)nc(Cl)nc12
InChIInChI=1S/C18H27ClN6OS/c1-2-3-4-5-6-7-8-20-16-14-15(21-13-22-16)17(24-18(19)23-14)25-9-11-27(26)12-10-25/h13H,2-12H2,1H3,(H,20,21,22)
InChIKeySVJWTQHVIIKANM-UHFFFAOYSA-N
XLogP3.41
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.98
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-octyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
The IUPAC name of 2-chloro-N-octyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine (CID 12817003) is 2-chloro-N-octyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine.
What is the SMILES notation for 2-chloro-N-octyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
The canonical SMILES for 2-chloro-N-octyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine is CCCCCCCCNc1ncnc2c(N3CCS(=O)CC3)nc(Cl)nc12.
What is the InChIKey of 2-chloro-N-octyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
The InChIKey is SVJWTQHVIIKANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN6OS/c1-2-3-4-5-6-7-8-20-16-14-15(21-13-22-16)17(24-18(19)23-14)25-9-11-27(26)12-10-25/h13H,2-12H2,1H3,(H,20,21,22).
What are the key properties of 2-chloro-N-octyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
2-chloro-N-octyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine has a molecular weight of 410.98 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-octyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine is sourced from PubChem (CID 12817003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).