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

C17H15ClFN5O2S — CID 13043419

IUPAC4-[2-chloro-8-[(4-fluorophenyl)methoxy]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2nc(Cl)nc3c(OCc4ccc(F)cc4)ncnc23)CC1
InChIInChI=1S/C17H15ClFN5O2S/c18-17-22-14-13(15(23-17)24-5-7-27(25)8-6-24)20-10-21-16(14)26-9-11-1-3-12(19)4-2-11/h1-4,10H,5-9H2
InChIKeyQORYCEANVINQPX-UHFFFAOYSA-N
MW407.86 g/mol
LogP2.36
Rot. Bonds4

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

4-[2-chloro-8-[(4-fluorophenyl)methoxy]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide (PubChem CID 13043419) has the molecular formula C17H15ClFN5O2S and a molecular weight of 407.86 g/mol. Its IUPAC name is 4-[2-chloro-8-[(4-fluorophenyl)methoxy]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide.

Molecular Properties

Compound Name4-[2-chloro-8-[(4-fluorophenyl)methoxy]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide
PubChem CID13043419
Molecular FormulaC17H15ClFN5O2S
Molecular Weight407.86 g/mol
Exact Mass407.06
IUPAC Name4-[2-chloro-8-[(4-fluorophenyl)methoxy]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide
SMILESO=S1CCN(c2nc(Cl)nc3c(OCc4ccc(F)cc4)ncnc23)CC1
InChIInChI=1S/C17H15ClFN5O2S/c18-17-22-14-13(15(23-17)24-5-7-27(25)8-6-24)20-10-21-16(14)26-9-11-1-3-12(19)4-2-11/h1-4,10H,5-9H2
InChIKeyQORYCEANVINQPX-UHFFFAOYSA-N
XLogP2.36
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-8-[(4-fluorophenyl)methoxy]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide?
The IUPAC name of 4-[2-chloro-8-[(4-fluorophenyl)methoxy]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide (CID 13043419) is 4-[2-chloro-8-[(4-fluorophenyl)methoxy]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide.
What is the SMILES notation for 4-[2-chloro-8-[(4-fluorophenyl)methoxy]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide?
The canonical SMILES for 4-[2-chloro-8-[(4-fluorophenyl)methoxy]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide is O=S1CCN(c2nc(Cl)nc3c(OCc4ccc(F)cc4)ncnc23)CC1.
What is the InChIKey of 4-[2-chloro-8-[(4-fluorophenyl)methoxy]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide?
The InChIKey is QORYCEANVINQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN5O2S/c18-17-22-14-13(15(23-17)24-5-7-27(25)8-6-24)20-10-21-16(14)26-9-11-1-3-12(19)4-2-11/h1-4,10H,5-9H2.
What are the key properties of 4-[2-chloro-8-[(4-fluorophenyl)methoxy]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide?
4-[2-chloro-8-[(4-fluorophenyl)methoxy]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide has a molecular weight of 407.86 g/mol, XLogP of 2.36, 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-[(4-fluorophenyl)methoxy]pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide is sourced from PubChem (CID 13043419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).