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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Related Compounds

Pyrimido(5,4-d)pyrimidine, 8-(phenylmethoxy)-2-(1-piperazinyl)-4-(4-thiomorpholinyl)-, S-oxide
CID 3061024
4-[2-Chloro-8-[(4-fluorophenyl)methoxy]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide
CID 13043419
4-[2-Chloro-8-[(2-fluorophenyl)methoxy]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide
CID 20441419
1-[[8-[(2-Fluorophenyl)methoxy]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(1-hydroxyethyl)amino]ethanol
CID 20441478
4-[2-Chloro-8-[(3-fluorophenyl)methoxy]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide
CID 20441493
4-[2-(N,N-dimethylamino)ethoxy]-6-(4-fluorophenyl)-pyrido[3,2-d]pyrimidine
CID 57698358
6-(4-Fluorophenyl)-4-(2-morpholin-4-ylethoxy)pyrido[3,2-d]pyrimidin-2-amine
CID 59199216
1-[[8-[(4-Fluorophenyl)methoxy]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(1-hydroxyethyl)amino]ethanol
CID 70495752
1-[[8-[(3-Fluorophenyl)methoxy]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-2-yl]-(1-hydroxyethyl)amino]ethanol
CID 70561527
2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
CID 12817048
8-(4-Ethoxy-anilino)-2-chloro-4-(1-oxido-thiomorpholino) pyrimido[5,4-d]pyrimidine
CID 12817049
8-Benzyloxy-2-chloro-4-(1-oxido-thiomorpholino)-pyrimido-[5,4-d]-pyrimidine
CID 13043363

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).