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

C22H19N7OS — CID 162428794

IUPAC4-N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-N,6-N-dimethylpyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESCc1cc(Nc2ncnc3cnc(N(C)C)nc23)ccc1Oc1ccc2scnc2c1
InChIInChI=1S/C22H19N7OS/c1-13-8-14(4-6-18(13)30-15-5-7-19-16(9-15)26-12-31-19)27-21-20-17(24-11-25-21)10-23-22(28-20)29(2)3/h4-12H,1-3H3,(H,24,25,27)
InChIKeyBVYJGXKWFFYBHP-UHFFFAOYSA-N
MW429.51 g/mol
LogP4.94
Rot. Bonds5

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

4-N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-N,6-N-dimethylpyrimido[5,4-d]pyrimidine-4,6-diamine (PubChem CID 162428794) has the molecular formula C22H19N7OS and a molecular weight of 429.51 g/mol. Its IUPAC name is 4-N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-N,6-N-dimethylpyrimido[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-N,6-N-dimethylpyrimido[5,4-d]pyrimidine-4,6-diamine
PubChem CID162428794
Molecular FormulaC22H19N7OS
Molecular Weight429.51 g/mol
Exact Mass429.14
IUPAC Name4-N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-N,6-N-dimethylpyrimido[5,4-d]pyrimidine-4,6-diamine
SMILESCc1cc(Nc2ncnc3cnc(N(C)C)nc23)ccc1Oc1ccc2scnc2c1
InChIInChI=1S/C22H19N7OS/c1-13-8-14(4-6-18(13)30-15-5-7-19-16(9-15)26-12-31-19)27-21-20-17(24-11-25-21)10-23-22(28-20)29(2)3/h4-12H,1-3H3,(H,24,25,27)
InChIKeyBVYJGXKWFFYBHP-UHFFFAOYSA-N
XLogP4.94
TPSA88.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)naphthalen-1-yl)benzo[d]thiazol-2-amine
CID 24983255
N-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 46225599
6-methoxy-N-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 46225611
N-(4-(benzo[d]thiazol-2-yl)phenyl)-6-methoxy-7-(3-(4-methylpiperazin-1-yl)propoxy)quinazolin-4-amine
CID 46225612
N-[4-(1,3-benzothiazol-2-yl)-3-fluorophenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 46225632
N-[4-(1,3-benzothiazol-2-yl)-2-fluorophenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 46225634
N-[4-(1,3-benzothiazol-2-yl)phenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 46225635
N-[4-(1,3-benzothiazol-2-yl)-3-methylphenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 46225640
N-[4-(6-fluoro-1,3-benzothiazol-2-yl)phenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 46225647
N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 46225657
N-(4-(benzo[d]thiazol-2-yl)-3-fluorophenyl)-6-methoxy-7-(3-(4-methylpiperazin-1-yl)propoxy)quinazolin-4-amine
CID 46225663
N-[4-(1,3-benzothiazol-2-yl)-3-methoxyphenyl]-7-methoxy-6-[3-(4-methylpiperazin-1-yl)propoxy]quinazolin-4-amine
CID 46225682

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-N,6-N-dimethylpyrimido[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-N,6-N-dimethylpyrimido[5,4-d]pyrimidine-4,6-diamine (CID 162428794) is 4-N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-N,6-N-dimethylpyrimido[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,6-N-dimethylpyrimido[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-N,6-N-dimethylpyrimido[5,4-d]pyrimidine-4,6-diamine is Cc1cc(Nc2ncnc3cnc(N(C)C)nc23)ccc1Oc1ccc2scnc2c1.
What is the InChIKey of 4-N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-N,6-N-dimethylpyrimido[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is BVYJGXKWFFYBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7OS/c1-13-8-14(4-6-18(13)30-15-5-7-19-16(9-15)26-12-31-19)27-21-20-17(24-11-25-21)10-23-22(28-20)29(2)3/h4-12H,1-3H3,(H,24,25,27).
What are the key properties of 4-N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-N,6-N-dimethylpyrimido[5,4-d]pyrimidine-4,6-diamine?
4-N-[4-(1,3-benzothiazol-5-yloxy)-3-methylphenyl]-6-N,6-N-dimethylpyrimido[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 429.51 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 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,6-N-dimethylpyrimido[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 162428794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).