N-[6-(4-methylthiophen-2-yl)pyrimidin-4-yl]isoquinolin-5-amine

C18H14N4S — CID 69159457

IUPACN-[6-(4-methylthiophen-2-yl)pyrimidin-4-yl]isoquinolin-5-amine
SMILESCc1csc(-c2cc(Nc3cccc4cnccc34)ncn2)c1
InChIInChI=1S/C18H14N4S/c1-12-7-17(23-10-12)16-8-18(21-11-20-16)22-15-4-2-3-13-9-19-6-5-14(13)15/h2-11H,1H3,(H,20,21,22)
InChIKeyKMVDQPCCXXRXRB-UHFFFAOYSA-N
MW318.41 g/mol
LogP4.81
Rot. Bonds3

About N-[6-(4-methylthiophen-2-yl)pyrimidin-4-yl]isoquinolin-5-amine

N-[6-(4-methylthiophen-2-yl)pyrimidin-4-yl]isoquinolin-5-amine (PubChem CID 69159457) has the molecular formula C18H14N4S and a molecular weight of 318.41 g/mol. Its IUPAC name is N-[6-(4-methylthiophen-2-yl)pyrimidin-4-yl]isoquinolin-5-amine.

Molecular Properties

Compound NameN-[6-(4-methylthiophen-2-yl)pyrimidin-4-yl]isoquinolin-5-amine
PubChem CID69159457
Molecular FormulaC18H14N4S
Molecular Weight318.41 g/mol
Exact Mass318.09
IUPAC NameN-[6-(4-methylthiophen-2-yl)pyrimidin-4-yl]isoquinolin-5-amine
SMILESCc1csc(-c2cc(Nc3cccc4cnccc34)ncn2)c1
InChIInChI=1S/C18H14N4S/c1-12-7-17(23-10-12)16-8-18(21-11-20-16)22-15-4-2-3-13-9-19-6-5-14(13)15/h2-11H,1H3,(H,20,21,22)
InChIKeyKMVDQPCCXXRXRB-UHFFFAOYSA-N
XLogP4.81
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-methylthiophen-2-yl)pyrimidin-4-yl]isoquinolin-5-amine?
The IUPAC name of N-[6-(4-methylthiophen-2-yl)pyrimidin-4-yl]isoquinolin-5-amine (CID 69159457) is N-[6-(4-methylthiophen-2-yl)pyrimidin-4-yl]isoquinolin-5-amine.
What is the SMILES notation for N-[6-(4-methylthiophen-2-yl)pyrimidin-4-yl]isoquinolin-5-amine?
The canonical SMILES for N-[6-(4-methylthiophen-2-yl)pyrimidin-4-yl]isoquinolin-5-amine is Cc1csc(-c2cc(Nc3cccc4cnccc34)ncn2)c1.
What is the InChIKey of N-[6-(4-methylthiophen-2-yl)pyrimidin-4-yl]isoquinolin-5-amine?
The InChIKey is KMVDQPCCXXRXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4S/c1-12-7-17(23-10-12)16-8-18(21-11-20-16)22-15-4-2-3-13-9-19-6-5-14(13)15/h2-11H,1H3,(H,20,21,22).
What are the key properties of N-[6-(4-methylthiophen-2-yl)pyrimidin-4-yl]isoquinolin-5-amine?
N-[6-(4-methylthiophen-2-yl)pyrimidin-4-yl]isoquinolin-5-amine has a molecular weight of 318.41 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-methylthiophen-2-yl)pyrimidin-4-yl]isoquinolin-5-amine is sourced from PubChem (CID 69159457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).