N-[[4-(aminomethyl)phenyl]methyl]-4-(1,3-dihydroisoindol-2-yl)pyrimidin-2-amine

C20H21N5 — CID 167858926

IUPACN-[[4-(aminomethyl)phenyl]methyl]-4-(1,3-dihydroisoindol-2-yl)pyrimidin-2-amine
SMILESNCc1ccc(CNc2nccc(N3Cc4ccccc4C3)n2)cc1
InChIInChI=1S/C20H21N5/c21-11-15-5-7-16(8-6-15)12-23-20-22-10-9-19(24-20)25-13-17-3-1-2-4-18(17)14-25/h1-10H,11-14,21H2,(H,22,23,24)
InChIKeyXXYUGSVOOMTOLB-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.07
Rot. Bonds5

About N-[[4-(aminomethyl)phenyl]methyl]-4-(1,3-dihydroisoindol-2-yl)pyrimidin-2-amine

N-[[4-(aminomethyl)phenyl]methyl]-4-(1,3-dihydroisoindol-2-yl)pyrimidin-2-amine (PubChem CID 167858926) has the molecular formula C20H21N5 and a molecular weight of 331.42 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-4-(1,3-dihydroisoindol-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-4-(1,3-dihydroisoindol-2-yl)pyrimidin-2-amine
PubChem CID167858926
Molecular FormulaC20H21N5
Molecular Weight331.42 g/mol
Exact Mass331.18
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-4-(1,3-dihydroisoindol-2-yl)pyrimidin-2-amine
SMILESNCc1ccc(CNc2nccc(N3Cc4ccccc4C3)n2)cc1
InChIInChI=1S/C20H21N5/c21-11-15-5-7-16(8-6-15)12-23-20-22-10-9-19(24-20)25-13-17-3-1-2-4-18(17)14-25/h1-10H,11-14,21H2,(H,22,23,24)
InChIKeyXXYUGSVOOMTOLB-UHFFFAOYSA-N
XLogP3.07
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-dihydroisoindol-2-yl)-N-[[6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]methyl]pyrimidin-2-amine
CID 167873937
4-(1,3-dihydroisoindol-2-yl)-N-[2-[6-(dimethylamino)-3-pyridinyl]ethyl]pyrimidin-2-amine
CID 166376089
1-[6-[[[4-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]amino]methyl]-2-methyl-3-pyridinyl]ethanol
CID 166246042
4-(1,3-dihydroisoindol-2-yl)-N-(2-methyl-3-pyridin-2-ylpropyl)pyrimidin-2-amine
CID 166376094
4-[2-(benzylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888503
N-[(4-methylphenyl)methyl]-4-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112890443
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxyethyl)pyrimidin-2-amine
CID 112885872
4-(4-benzylpiperazin-1-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine
CID 112891536
4-(azepan-1-yl)-N-(pyridin-4-ylmethyl)pyrimidin-2-amine
CID 112893866
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)pyrimidin-2-amine
CID 112886203
4-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888510
4-[2-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112888512

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-4-(1,3-dihydroisoindol-2-yl)pyrimidin-2-amine?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-4-(1,3-dihydroisoindol-2-yl)pyrimidin-2-amine (CID 167858926) is N-[[4-(aminomethyl)phenyl]methyl]-4-(1,3-dihydroisoindol-2-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-4-(1,3-dihydroisoindol-2-yl)pyrimidin-2-amine?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-4-(1,3-dihydroisoindol-2-yl)pyrimidin-2-amine is NCc1ccc(CNc2nccc(N3Cc4ccccc4C3)n2)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-4-(1,3-dihydroisoindol-2-yl)pyrimidin-2-amine?
The InChIKey is XXYUGSVOOMTOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5/c21-11-15-5-7-16(8-6-15)12-23-20-22-10-9-19(24-20)25-13-17-3-1-2-4-18(17)14-25/h1-10H,11-14,21H2,(H,22,23,24).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-4-(1,3-dihydroisoindol-2-yl)pyrimidin-2-amine?
N-[[4-(aminomethyl)phenyl]methyl]-4-(1,3-dihydroisoindol-2-yl)pyrimidin-2-amine has a molecular weight of 331.42 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-4-(1,3-dihydroisoindol-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 167858926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).