4-N-benzyl-2-N-isoquinolin-1-ylpyrimidine-2,4-diamine

C20H17N5 — CID 117091823

IUPAC4-N-benzyl-2-N-isoquinolin-1-ylpyrimidine-2,4-diamine
SMILESc1ccc(CNc2ccnc(Nc3nccc4ccccc34)n2)cc1
InChIInChI=1S/C20H17N5/c1-2-6-15(7-3-1)14-23-18-11-13-22-20(24-18)25-19-17-9-5-4-8-16(17)10-12-21-19/h1-13H,14H2,(H2,21,22,23,24,25)
InChIKeyOQPSOZXYIVPEPE-UHFFFAOYSA-N
MW327.39 g/mol
LogP4.38
Rot. Bonds5

About 4-N-benzyl-2-N-isoquinolin-1-ylpyrimidine-2,4-diamine

4-N-benzyl-2-N-isoquinolin-1-ylpyrimidine-2,4-diamine (PubChem CID 117091823) has the molecular formula C20H17N5 and a molecular weight of 327.39 g/mol. Its IUPAC name is 4-N-benzyl-2-N-isoquinolin-1-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-2-N-isoquinolin-1-ylpyrimidine-2,4-diamine
PubChem CID117091823
Molecular FormulaC20H17N5
Molecular Weight327.39 g/mol
Exact Mass327.15
IUPAC Name4-N-benzyl-2-N-isoquinolin-1-ylpyrimidine-2,4-diamine
SMILESc1ccc(CNc2ccnc(Nc3nccc4ccccc34)n2)cc1
InChIInChI=1S/C20H17N5/c1-2-6-15(7-3-1)14-23-18-11-13-22-20(24-18)25-19-17-9-5-4-8-16(17)10-12-21-19/h1-13H,14H2,(H2,21,22,23,24,25)
InChIKeyOQPSOZXYIVPEPE-UHFFFAOYSA-N
XLogP4.38
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-N-benzyl-4-N-isoquinolin-1-ylpyrimidine-2,4,6-triamine
CID 117085801
4-[2-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]ethyl]phenol
CID 117082238
2-N-isoquinolin-1-yl-4-N-[2-(4-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 117083919
4-N-benzyl-2-N-(2-bromophenyl)pyrimidine-2,4-diamine
CID 112889532
4-N-benzyl-2-N-butylpyrimidine-2,4-diamine
CID 112883005
4-N-benzyl-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112889409
4-N-[(4-fluorophenyl)methyl]-2-N-phenylpyrimidine-2,4-diamine
CID 112891413
4-N-[(4-methylphenyl)methyl]-2-N-phenylpyrimidine-2,4-diamine
CID 112890302
4-N-benzyl-2-N-(furan-2-ylmethyl)pyrimidine-2,4-diamine
CID 112889273
N-[4-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 117086853
N-phenylisoquinolin-1-amine
CID 613037
4-N-benzyl-2-N-butan-2-ylpyrimidine-2,4-diamine
CID 112883682

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-N-isoquinolin-1-ylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-benzyl-2-N-isoquinolin-1-ylpyrimidine-2,4-diamine (CID 117091823) is 4-N-benzyl-2-N-isoquinolin-1-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-benzyl-2-N-isoquinolin-1-ylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-benzyl-2-N-isoquinolin-1-ylpyrimidine-2,4-diamine is c1ccc(CNc2ccnc(Nc3nccc4ccccc34)n2)cc1.
What is the InChIKey of 4-N-benzyl-2-N-isoquinolin-1-ylpyrimidine-2,4-diamine?
The InChIKey is OQPSOZXYIVPEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5/c1-2-6-15(7-3-1)14-23-18-11-13-22-20(24-18)25-19-17-9-5-4-8-16(17)10-12-21-19/h1-13H,14H2,(H2,21,22,23,24,25).
What are the key properties of 4-N-benzyl-2-N-isoquinolin-1-ylpyrimidine-2,4-diamine?
4-N-benzyl-2-N-isoquinolin-1-ylpyrimidine-2,4-diamine has a molecular weight of 327.39 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-2-N-isoquinolin-1-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 117091823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).