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

C17H16ClN5S2 — CID 13043370

IUPAC4-(8-benzylsulfanyl-2-chloropyrimido[5,4-d]pyrimidin-4-yl)thiomorpholine
SMILESClc1nc(N2CCSCC2)c2ncnc(SCc3ccccc3)c2n1
InChIInChI=1S/C17H16ClN5S2/c18-17-21-14-13(15(22-17)23-6-8-24-9-7-23)19-11-20-16(14)25-10-12-4-2-1-3-5-12/h1-5,11H,6-10H2
InChIKeyINHCRJJFCQTAPY-UHFFFAOYSA-N
MW389.94 g/mol
LogP3.92
Rot. Bonds4

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

4-(8-benzylsulfanyl-2-chloropyrimido[5,4-d]pyrimidin-4-yl)thiomorpholine (PubChem CID 13043370) has the molecular formula C17H16ClN5S2 and a molecular weight of 389.94 g/mol. Its IUPAC name is 4-(8-benzylsulfanyl-2-chloropyrimido[5,4-d]pyrimidin-4-yl)thiomorpholine.

Molecular Properties

Compound Name4-(8-benzylsulfanyl-2-chloropyrimido[5,4-d]pyrimidin-4-yl)thiomorpholine
PubChem CID13043370
Molecular FormulaC17H16ClN5S2
Molecular Weight389.94 g/mol
Exact Mass389.05
IUPAC Name4-(8-benzylsulfanyl-2-chloropyrimido[5,4-d]pyrimidin-4-yl)thiomorpholine
SMILESClc1nc(N2CCSCC2)c2ncnc(SCc3ccccc3)c2n1
InChIInChI=1S/C17H16ClN5S2/c18-17-21-14-13(15(22-17)23-6-8-24-9-7-23)19-11-20-16(14)25-10-12-4-2-1-3-5-12/h1-5,11H,6-10H2
InChIKeyINHCRJJFCQTAPY-UHFFFAOYSA-N
XLogP3.92
TPSA54.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.94
LogP ≤ 53.92
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)thiomorpholine?
The IUPAC name of 4-(8-benzylsulfanyl-2-chloropyrimido[5,4-d]pyrimidin-4-yl)thiomorpholine (CID 13043370) is 4-(8-benzylsulfanyl-2-chloropyrimido[5,4-d]pyrimidin-4-yl)thiomorpholine.
What is the SMILES notation for 4-(8-benzylsulfanyl-2-chloropyrimido[5,4-d]pyrimidin-4-yl)thiomorpholine?
The canonical SMILES for 4-(8-benzylsulfanyl-2-chloropyrimido[5,4-d]pyrimidin-4-yl)thiomorpholine is Clc1nc(N2CCSCC2)c2ncnc(SCc3ccccc3)c2n1.
What is the InChIKey of 4-(8-benzylsulfanyl-2-chloropyrimido[5,4-d]pyrimidin-4-yl)thiomorpholine?
The InChIKey is INHCRJJFCQTAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5S2/c18-17-21-14-13(15(22-17)23-6-8-24-9-7-23)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-(8-benzylsulfanyl-2-chloropyrimido[5,4-d]pyrimidin-4-yl)thiomorpholine?
4-(8-benzylsulfanyl-2-chloropyrimido[5,4-d]pyrimidin-4-yl)thiomorpholine has a molecular weight of 389.94 g/mol, XLogP of 3.92, 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)thiomorpholine is sourced from PubChem (CID 13043370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).