7-methoxy-N-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine

C16H19N5OS — CID 66740201

IUPAC7-methoxy-N-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine
SMILESCOc1ccc2c(c1)sc1cnc(NN3CCN(C)CC3)nc12
InChIInChI=1S/C16H19N5OS/c1-20-5-7-21(8-6-20)19-16-17-10-14-15(18-16)12-4-3-11(22-2)9-13(12)23-14/h3-4,9-10H,5-8H2,1-2H3,(H,17,18,19)
InChIKeyMVKCRQROJKIVCU-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.43
Rot. Bonds3

About 7-methoxy-N-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine

7-methoxy-N-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine (PubChem CID 66740201) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is 7-methoxy-N-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-methoxy-N-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine
PubChem CID66740201
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC Name7-methoxy-N-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine
SMILESCOc1ccc2c(c1)sc1cnc(NN3CCN(C)CC3)nc12
InChIInChI=1S/C16H19N5OS/c1-20-5-7-21(8-6-20)19-16-17-10-14-15(18-16)12-4-3-11(22-2)9-13(12)23-14/h3-4,9-10H,5-8H2,1-2H3,(H,17,18,19)
InChIKeyMVKCRQROJKIVCU-UHFFFAOYSA-N
XLogP2.43
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-N-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
The IUPAC name of 7-methoxy-N-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine (CID 66740201) is 7-methoxy-N-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 7-methoxy-N-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 7-methoxy-N-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine is COc1ccc2c(c1)sc1cnc(NN3CCN(C)CC3)nc12.
What is the InChIKey of 7-methoxy-N-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
The InChIKey is MVKCRQROJKIVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS/c1-20-5-7-21(8-6-20)19-16-17-10-14-15(18-16)12-4-3-11(22-2)9-13(12)23-14/h3-4,9-10H,5-8H2,1-2H3,(H,17,18,19).
What are the key properties of 7-methoxy-N-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
7-methoxy-N-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine has a molecular weight of 329.43 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-N-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 66740201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).