4-(8-benzylsulfanyl-2-chloropyrimido[5,4-d]pyrimidin-4-yl)-2,6-dimethylmorpholine

C19H20ClN5OS — CID 13043387

IUPAC4-(8-benzylsulfanyl-2-chloropyrimido[5,4-d]pyrimidin-4-yl)-2,6-dimethylmorpholine
SMILESCC1CN(c2nc(Cl)nc3c(SCc4ccccc4)ncnc23)CC(C)O1
InChIInChI=1S/C19H20ClN5OS/c1-12-8-25(9-13(2)26-12)17-15-16(23-19(20)24-17)18(22-11-21-15)27-10-14-6-4-3-5-7-14/h3-7,11-13H,8-10H2,1-2H3
InChIKeyDUZXVHMKOCVNKZ-UHFFFAOYSA-N
MW401.92 g/mol
LogP3.98
Rot. Bonds4

About 4-(8-benzylsulfanyl-2-chloropyrimido[5,4-d]pyrimidin-4-yl)-2,6-dimethylmorpholine

4-(8-benzylsulfanyl-2-chloropyrimido[5,4-d]pyrimidin-4-yl)-2,6-dimethylmorpholine (PubChem CID 13043387) has the molecular formula C19H20ClN5OS and a molecular weight of 401.92 g/mol. Its IUPAC name is 4-(8-benzylsulfanyl-2-chloropyrimido[5,4-d]pyrimidin-4-yl)-2,6-dimethylmorpholine.

Molecular Properties

Compound Name4-(8-benzylsulfanyl-2-chloropyrimido[5,4-d]pyrimidin-4-yl)-2,6-dimethylmorpholine
PubChem CID13043387
Molecular FormulaC19H20ClN5OS
Molecular Weight401.92 g/mol
Exact Mass401.11
IUPAC Name4-(8-benzylsulfanyl-2-chloropyrimido[5,4-d]pyrimidin-4-yl)-2,6-dimethylmorpholine
SMILESCC1CN(c2nc(Cl)nc3c(SCc4ccccc4)ncnc23)CC(C)O1
InChIInChI=1S/C19H20ClN5OS/c1-12-8-25(9-13(2)26-12)17-15-16(23-19(20)24-17)18(22-11-21-15)27-10-14-6-4-3-5-7-14/h3-7,11-13H,8-10H2,1-2H3
InChIKeyDUZXVHMKOCVNKZ-UHFFFAOYSA-N
XLogP3.98
TPSA64.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(8-benzylsulfanyl-2-chloropyrimido[5,4-d]pyrimidin-4-yl)-2,6-dimethylmorpholine?
The IUPAC name of 4-(8-benzylsulfanyl-2-chloropyrimido[5,4-d]pyrimidin-4-yl)-2,6-dimethylmorpholine (CID 13043387) is 4-(8-benzylsulfanyl-2-chloropyrimido[5,4-d]pyrimidin-4-yl)-2,6-dimethylmorpholine.
What is the SMILES notation for 4-(8-benzylsulfanyl-2-chloropyrimido[5,4-d]pyrimidin-4-yl)-2,6-dimethylmorpholine?
The canonical SMILES for 4-(8-benzylsulfanyl-2-chloropyrimido[5,4-d]pyrimidin-4-yl)-2,6-dimethylmorpholine is CC1CN(c2nc(Cl)nc3c(SCc4ccccc4)ncnc23)CC(C)O1.
What is the InChIKey of 4-(8-benzylsulfanyl-2-chloropyrimido[5,4-d]pyrimidin-4-yl)-2,6-dimethylmorpholine?
The InChIKey is DUZXVHMKOCVNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5OS/c1-12-8-25(9-13(2)26-12)17-15-16(23-19(20)24-17)18(22-11-21-15)27-10-14-6-4-3-5-7-14/h3-7,11-13H,8-10H2,1-2H3.
What are the key properties of 4-(8-benzylsulfanyl-2-chloropyrimido[5,4-d]pyrimidin-4-yl)-2,6-dimethylmorpholine?
4-(8-benzylsulfanyl-2-chloropyrimido[5,4-d]pyrimidin-4-yl)-2,6-dimethylmorpholine has a molecular weight of 401.92 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-benzylsulfanyl-2-chloropyrimido[5,4-d]pyrimidin-4-yl)-2,6-dimethylmorpholine is sourced from PubChem (CID 13043387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).