4-[2-chloro-8-(3-phenylpropoxy)pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide

C19H20ClN5O2S — CID 13043412

IUPAC4-[2-chloro-8-(3-phenylpropoxy)pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2nc(Cl)nc3c(OCCCc4ccccc4)ncnc23)CC1
InChIInChI=1S/C19H20ClN5O2S/c20-19-23-16-15(17(24-19)25-8-11-28(26)12-9-25)21-13-22-18(16)27-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,13H,4,7-12H2
InChIKeyHCOJNPNSUPSKRG-UHFFFAOYSA-N
MW417.92 g/mol
LogP2.65
Rot. Bonds6

About 4-[2-chloro-8-(3-phenylpropoxy)pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide

4-[2-chloro-8-(3-phenylpropoxy)pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide (PubChem CID 13043412) has the molecular formula C19H20ClN5O2S and a molecular weight of 417.92 g/mol. Its IUPAC name is 4-[2-chloro-8-(3-phenylpropoxy)pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-[2-chloro-8-(3-phenylpropoxy)pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide
PubChem CID13043412
Molecular FormulaC19H20ClN5O2S
Molecular Weight417.92 g/mol
Exact Mass417.10
IUPAC Name4-[2-chloro-8-(3-phenylpropoxy)pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2nc(Cl)nc3c(OCCCc4ccccc4)ncnc23)CC1
InChIInChI=1S/C19H20ClN5O2S/c20-19-23-16-15(17(24-19)25-8-11-28(26)12-9-25)21-13-22-18(16)27-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,13H,4,7-12H2
InChIKeyHCOJNPNSUPSKRG-UHFFFAOYSA-N
XLogP2.65
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 52.65
H-Bond Donors ≤ 50
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 4-[2-chloro-8-(3-phenylpropoxy)pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide?
The IUPAC name of 4-[2-chloro-8-(3-phenylpropoxy)pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide (CID 13043412) is 4-[2-chloro-8-(3-phenylpropoxy)pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-[2-chloro-8-(3-phenylpropoxy)pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-[2-chloro-8-(3-phenylpropoxy)pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide is O=S1CCN(c2nc(Cl)nc3c(OCCCc4ccccc4)ncnc23)CC1.
What is the InChIKey of 4-[2-chloro-8-(3-phenylpropoxy)pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide?
The InChIKey is HCOJNPNSUPSKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2S/c20-19-23-16-15(17(24-19)25-8-11-28(26)12-9-25)21-13-22-18(16)27-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,13H,4,7-12H2.
What are the key properties of 4-[2-chloro-8-(3-phenylpropoxy)pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide?
4-[2-chloro-8-(3-phenylpropoxy)pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide has a molecular weight of 417.92 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-8-(3-phenylpropoxy)pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 13043412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).