4-N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine

C21H17N7OS — CID 162428888

IUPAC4-N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESCNc1ncc2ncnc(Nc3ccc(Oc4ccc5scnc5c4)c(C)c3)c2n1
InChIInChI=1S/C21H17N7OS/c1-12-7-13(27-20-19-16(24-10-25-20)9-23-21(22-2)28-19)3-5-17(12)29-14-4-6-18-15(8-14)26-11-30-18/h3-11H,1-2H3,(H,22,23,28)(H,24,25,27)
InChIKeyQLSKEGJFLDJYDL-UHFFFAOYSA-N
MW415.48 g/mol
LogP4.92
Rot. Bonds5

About 4-N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine

4-N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine (PubChem CID 162428888) has the molecular formula C21H17N7OS and a molecular weight of 415.48 g/mol. Its IUPAC name is 4-N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine
PubChem CID162428888
Molecular FormulaC21H17N7OS
Molecular Weight415.48 g/mol
Exact Mass415.12
IUPAC Name4-N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESCNc1ncc2ncnc(Nc3ccc(Oc4ccc5scnc5c4)c(C)c3)c2n1
InChIInChI=1S/C21H17N7OS/c1-12-7-13(27-20-19-16(24-10-25-20)9-23-21(22-2)28-19)3-5-17(12)29-14-4-6-18-15(8-14)26-11-30-18/h3-11H,1-2H3,(H,22,23,28)(H,24,25,27)
InChIKeyQLSKEGJFLDJYDL-UHFFFAOYSA-N
XLogP4.92
TPSA97.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine (CID 162428888) is 4-N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine is CNc1ncc2ncnc(Nc3ccc(Oc4ccc5scnc5c4)c(C)c3)c2n1.
What is the InChIKey of 4-N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is QLSKEGJFLDJYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7OS/c1-12-7-13(27-20-19-16(24-10-25-20)9-23-21(22-2)28-19)3-5-17(12)29-14-4-6-18-15(8-14)26-11-30-18/h3-11H,1-2H3,(H,22,23,28)(H,24,25,27).
What are the key properties of 4-N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine?
4-N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 415.48 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-N-methylpyrimido[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 162428888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).