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

C17H16ClN5O2S — CID 13043363

IUPAC4-(2-chloro-8-phenylmethoxypyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2nc(Cl)nc3c(OCc4ccccc4)ncnc23)CC1
InChIInChI=1S/C17H16ClN5O2S/c18-17-21-14-13(15(22-17)23-6-8-26(24)9-7-23)19-11-20-16(14)25-10-12-4-2-1-3-5-12/h1-5,11H,6-10H2
InChIKeyGCFBPXIFRPOWJA-UHFFFAOYSA-N
MW389.87 g/mol
LogP2.22
Rot. Bonds4

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

4-(2-chloro-8-phenylmethoxypyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide (PubChem CID 13043363) has the molecular formula C17H16ClN5O2S and a molecular weight of 389.87 g/mol. Its IUPAC name is 4-(2-chloro-8-phenylmethoxypyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-(2-chloro-8-phenylmethoxypyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide
PubChem CID13043363
Molecular FormulaC17H16ClN5O2S
Molecular Weight389.87 g/mol
Exact Mass389.07
IUPAC Name4-(2-chloro-8-phenylmethoxypyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2nc(Cl)nc3c(OCc4ccccc4)ncnc23)CC1
InChIInChI=1S/C17H16ClN5O2S/c18-17-21-14-13(15(22-17)23-6-8-26(24)9-7-23)19-11-20-16(14)25-10-12-4-2-1-3-5-12/h1-5,11H,6-10H2
InChIKeyGCFBPXIFRPOWJA-UHFFFAOYSA-N
XLogP2.22
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.87
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
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-4-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-5-methoxypyrido[3,4-d]pyrimidine
CID 158107229
2-chloro-4-[(3R)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-5-methoxypyrido[3,4-d]pyrimidine
CID 161341475
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
2-chloro-N-[(3-methoxyphenyl)methyl]-4-(1-oxo-1,4-thiazinan-4-yl)pyrimido[5,4-d]pyrimidin-8-amine
CID 13043395

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-8-phenylmethoxypyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide?
The IUPAC name of 4-(2-chloro-8-phenylmethoxypyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide (CID 13043363) is 4-(2-chloro-8-phenylmethoxypyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-(2-chloro-8-phenylmethoxypyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-(2-chloro-8-phenylmethoxypyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide is O=S1CCN(c2nc(Cl)nc3c(OCc4ccccc4)ncnc23)CC1.
What is the InChIKey of 4-(2-chloro-8-phenylmethoxypyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide?
The InChIKey is GCFBPXIFRPOWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O2S/c18-17-21-14-13(15(22-17)23-6-8-26(24)9-7-23)19-11-20-16(14)25-10-12-4-2-1-3-5-12/h1-5,11H,6-10H2.
What are the key properties of 4-(2-chloro-8-phenylmethoxypyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide?
4-(2-chloro-8-phenylmethoxypyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide has a molecular weight of 389.87 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-8-phenylmethoxypyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide is sourced from PubChem (CID 13043363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).