2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)-N-[3-(trifluoromethyl)phenyl]pyrimido[5,4-d]pyrimidin-8-amine

C17H14ClF3N6OS — CID 12817050

IUPAC2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)-N-[3-(trifluoromethyl)phenyl]pyrimido[5,4-d]pyrimidin-8-amine
SMILESO=S1CCN(c2nc(Cl)nc3c(Nc4cccc(C(F)(F)F)c4)ncnc23)CC1
InChIInChI=1S/C17H14ClF3N6OS/c18-16-25-12-13(15(26-16)27-4-6-29(28)7-5-27)22-9-23-14(12)24-11-3-1-2-10(8-11)17(19,20)21/h1-3,8-9H,4-7H2,(H,22,23,24)
InChIKeyHXOKPKUMLAJKBM-UHFFFAOYSA-N
MW442.85 g/mol
LogP3.40
Rot. Bonds3

About 2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)-N-[3-(trifluoromethyl)phenyl]pyrimido[5,4-d]pyrimidin-8-amine

2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)-N-[3-(trifluoromethyl)phenyl]pyrimido[5,4-d]pyrimidin-8-amine (PubChem CID 12817050) has the molecular formula C17H14ClF3N6OS and a molecular weight of 442.85 g/mol. Its IUPAC name is 2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)-N-[3-(trifluoromethyl)phenyl]pyrimido[5,4-d]pyrimidin-8-amine.

Molecular Properties

Compound Name2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)-N-[3-(trifluoromethyl)phenyl]pyrimido[5,4-d]pyrimidin-8-amine
PubChem CID12817050
Molecular FormulaC17H14ClF3N6OS
Molecular Weight442.85 g/mol
Exact Mass442.06
IUPAC Name2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)-N-[3-(trifluoromethyl)phenyl]pyrimido[5,4-d]pyrimidin-8-amine
SMILESO=S1CCN(c2nc(Cl)nc3c(Nc4cccc(C(F)(F)F)c4)ncnc23)CC1
InChIInChI=1S/C17H14ClF3N6OS/c18-16-25-12-13(15(26-16)27-4-6-29(28)7-5-27)22-9-23-14(12)24-11-3-1-2-10(8-11)17(19,20)21/h1-3,8-9H,4-7H2,(H,22,23,24)
InChIKeyHXOKPKUMLAJKBM-UHFFFAOYSA-N
XLogP3.40
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.85
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)-N-[3-(trifluoromethyl)phenyl]pyrimido[5,4-d]pyrimidin-8-amine?
The IUPAC name of 2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)-N-[3-(trifluoromethyl)phenyl]pyrimido[5,4-d]pyrimidin-8-amine (CID 12817050) is 2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)-N-[3-(trifluoromethyl)phenyl]pyrimido[5,4-d]pyrimidin-8-amine.
What is the SMILES notation for 2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)-N-[3-(trifluoromethyl)phenyl]pyrimido[5,4-d]pyrimidin-8-amine?
The canonical SMILES for 2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)-N-[3-(trifluoromethyl)phenyl]pyrimido[5,4-d]pyrimidin-8-amine is O=S1CCN(c2nc(Cl)nc3c(Nc4cccc(C(F)(F)F)c4)ncnc23)CC1.
What is the InChIKey of 2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)-N-[3-(trifluoromethyl)phenyl]pyrimido[5,4-d]pyrimidin-8-amine?
The InChIKey is HXOKPKUMLAJKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N6OS/c18-16-25-12-13(15(26-16)27-4-6-29(28)7-5-27)22-9-23-14(12)24-11-3-1-2-10(8-11)17(19,20)21/h1-3,8-9H,4-7H2,(H,22,23,24).
What are the key properties of 2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)-N-[3-(trifluoromethyl)phenyl]pyrimido[5,4-d]pyrimidin-8-amine?
2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)-N-[3-(trifluoromethyl)phenyl]pyrimido[5,4-d]pyrimidin-8-amine has a molecular weight of 442.85 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1-oxo-1,4-thiazinan-4-yl)-N-[3-(trifluoromethyl)phenyl]pyrimido[5,4-d]pyrimidin-8-amine is sourced from PubChem (CID 12817050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).