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

C16H21ClN6OS — CID 12817004

IUPAC2-chloro-N-cyclohexyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
SMILESO=S1CCN(c2nc(Cl)nc3c(NC4CCCCC4)ncnc23)CC1
InChIInChI=1S/C16H21ClN6OS/c17-16-21-12-13(15(22-16)23-6-8-25(24)9-7-23)18-10-19-14(12)20-11-4-2-1-3-5-11/h10-11H,1-9H2,(H,18,19,20)
InChIKeyDZMYVHLRLLFHTK-UHFFFAOYSA-N
MW380.91 g/mol
LogP2.39
Rot. Bonds3

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

2-chloro-N-cyclohexyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine (PubChem CID 12817004) has the molecular formula C16H21ClN6OS and a molecular weight of 380.91 g/mol. Its IUPAC name is 2-chloro-N-cyclohexyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine.

Molecular Properties

Compound Name2-chloro-N-cyclohexyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
PubChem CID12817004
Molecular FormulaC16H21ClN6OS
Molecular Weight380.91 g/mol
Exact Mass380.12
IUPAC Name2-chloro-N-cyclohexyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
SMILESO=S1CCN(c2nc(Cl)nc3c(NC4CCCCC4)ncnc23)CC1
InChIInChI=1S/C16H21ClN6OS/c17-16-21-12-13(15(22-16)23-6-8-25(24)9-7-23)18-10-19-14(12)20-11-4-2-1-3-5-11/h10-11H,1-9H2,(H,18,19,20)
InChIKeyDZMYVHLRLLFHTK-UHFFFAOYSA-N
XLogP2.39
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.91
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclohexyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
The IUPAC name of 2-chloro-N-cyclohexyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine (CID 12817004) is 2-chloro-N-cyclohexyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine.
What is the SMILES notation for 2-chloro-N-cyclohexyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
The canonical SMILES for 2-chloro-N-cyclohexyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine is O=S1CCN(c2nc(Cl)nc3c(NC4CCCCC4)ncnc23)CC1.
What is the InChIKey of 2-chloro-N-cyclohexyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
The InChIKey is DZMYVHLRLLFHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN6OS/c17-16-21-12-13(15(22-16)23-6-8-25(24)9-7-23)18-10-19-14(12)20-11-4-2-1-3-5-11/h10-11H,1-9H2,(H,18,19,20).
What are the key properties of 2-chloro-N-cyclohexyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine?
2-chloro-N-cyclohexyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine has a molecular weight of 380.91 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclohexyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine is sourced from PubChem (CID 12817004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).