4-[(3S)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

C19H26N6 — CID 66741468

IUPAC4-[(3S)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
SMILESC[C@H]1Cc2ccccc2CN1c1cc(N2CCN(C)CC2)nc(N)n1
InChIInChI=1S/C19H26N6/c1-14-11-15-5-3-4-6-16(15)13-25(14)18-12-17(21-19(20)22-18)24-9-7-23(2)8-10-24/h3-6,12,14H,7-11,13H2,1-2H3,(H2,20,21,22)/t14-/m0/s1
InChIKeyFTAXYBNDFVKDMT-AWEZNQCLSA-N
MW338.46 g/mol
LogP1.76
Rot. Bonds2

About 4-[(3S)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

4-[(3S)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine (PubChem CID 66741468) has the molecular formula C19H26N6 and a molecular weight of 338.46 g/mol. Its IUPAC name is 4-[(3S)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3S)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
PubChem CID66741468
Molecular FormulaC19H26N6
Molecular Weight338.46 g/mol
Exact Mass338.22
IUPAC Name4-[(3S)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
SMILESC[C@H]1Cc2ccccc2CN1c1cc(N2CCN(C)CC2)nc(N)n1
InChIInChI=1S/C19H26N6/c1-14-11-15-5-3-4-6-16(15)13-25(14)18-12-17(21-19(20)22-18)24-9-7-23(2)8-10-24/h3-6,12,14H,7-11,13H2,1-2H3,(H2,20,21,22)/t14-/m0/s1
InChIKeyFTAXYBNDFVKDMT-AWEZNQCLSA-N
XLogP1.76
TPSA61.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
The IUPAC name of 4-[(3S)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine (CID 66741468) is 4-[(3S)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[(3S)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[(3S)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine is C[C@H]1Cc2ccccc2CN1c1cc(N2CCN(C)CC2)nc(N)n1.
What is the InChIKey of 4-[(3S)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
The InChIKey is FTAXYBNDFVKDMT-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H26N6/c1-14-11-15-5-3-4-6-16(15)13-25(14)18-12-17(21-19(20)22-18)24-9-7-23(2)8-10-24/h3-6,12,14H,7-11,13H2,1-2H3,(H2,20,21,22)/t14-/m0/s1.
What are the key properties of 4-[(3S)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine?
4-[(3S)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine has a molecular weight of 338.46 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 66741468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).