2-methyl-N-[[(1S)-6-phenyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]pyrimidin-4-amine

C21H22N4 — CID 57227156

IUPAC2-methyl-N-[[(1S)-6-phenyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]pyrimidin-4-amine
SMILESCc1nccc(NC[C@H]2NCCc3cc(-c4ccccc4)ccc32)n1
InChIInChI=1S/C21H22N4/c1-15-22-12-10-21(25-15)24-14-20-19-8-7-17(13-18(19)9-11-23-20)16-5-3-2-4-6-16/h2-8,10,12-13,20,23H,9,11,14H2,1H3,(H,22,24,25)/t20-/m1/s1
InChIKeyFNBCUAUJDZHASJ-HXUWFJFHSA-N
MW330.44 g/mol
LogP3.75
Rot. Bonds4

About 2-methyl-N-[[(1S)-6-phenyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]pyrimidin-4-amine

2-methyl-N-[[(1S)-6-phenyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]pyrimidin-4-amine (PubChem CID 57227156) has the molecular formula C21H22N4 and a molecular weight of 330.44 g/mol. Its IUPAC name is 2-methyl-N-[[(1S)-6-phenyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-N-[[(1S)-6-phenyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]pyrimidin-4-amine
PubChem CID57227156
Molecular FormulaC21H22N4
Molecular Weight330.44 g/mol
Exact Mass330.18
IUPAC Name2-methyl-N-[[(1S)-6-phenyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]pyrimidin-4-amine
SMILESCc1nccc(NC[C@H]2NCCc3cc(-c4ccccc4)ccc32)n1
InChIInChI=1S/C21H22N4/c1-15-22-12-10-21(25-15)24-14-20-19-8-7-17(13-18(19)9-11-23-20)16-5-3-2-4-6-16/h2-8,10,12-13,20,23H,9,11,14H2,1H3,(H,22,24,25)/t20-/m1/s1
InChIKeyFNBCUAUJDZHASJ-HXUWFJFHSA-N
XLogP3.75
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[(1S)-6-phenyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]pyrimidin-4-amine?
The IUPAC name of 2-methyl-N-[[(1S)-6-phenyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]pyrimidin-4-amine (CID 57227156) is 2-methyl-N-[[(1S)-6-phenyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-N-[[(1S)-6-phenyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-N-[[(1S)-6-phenyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]pyrimidin-4-amine is Cc1nccc(NC[C@H]2NCCc3cc(-c4ccccc4)ccc32)n1.
What is the InChIKey of 2-methyl-N-[[(1S)-6-phenyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]pyrimidin-4-amine?
The InChIKey is FNBCUAUJDZHASJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H22N4/c1-15-22-12-10-21(25-15)24-14-20-19-8-7-17(13-18(19)9-11-23-20)16-5-3-2-4-6-16/h2-8,10,12-13,20,23H,9,11,14H2,1H3,(H,22,24,25)/t20-/m1/s1.
What are the key properties of 2-methyl-N-[[(1S)-6-phenyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]pyrimidin-4-amine?
2-methyl-N-[[(1S)-6-phenyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]pyrimidin-4-amine has a molecular weight of 330.44 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[(1S)-6-phenyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 57227156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).