4-N-[(2-aminophenyl)methyl]-2-N-[4-(2-piperazin-1-ylethoxy)phenyl]pyrimidine-2,4,5-triamine

C23H30N8O — CID 162689430

IUPAC4-N-[(2-aminophenyl)methyl]-2-N-[4-(2-piperazin-1-ylethoxy)phenyl]pyrimidine-2,4,5-triamine
SMILESNc1ccccc1CNc1nc(Nc2ccc(OCCN3CCNCC3)cc2)ncc1N
InChIInChI=1S/C23H30N8O/c24-20-4-2-1-3-17(20)15-27-22-21(25)16-28-23(30-22)29-18-5-7-19(8-6-18)32-14-13-31-11-9-26-10-12-31/h1-8,16,26H,9-15,24-25H2,(H2,27,28,29,30)
InChIKeyULRKWKBQIPSOMQ-UHFFFAOYSA-N
MW434.55 g/mol
LogP2.28
Rot. Bonds9

About 4-N-[(2-aminophenyl)methyl]-2-N-[4-(2-piperazin-1-ylethoxy)phenyl]pyrimidine-2,4,5-triamine

4-N-[(2-aminophenyl)methyl]-2-N-[4-(2-piperazin-1-ylethoxy)phenyl]pyrimidine-2,4,5-triamine (PubChem CID 162689430) has the molecular formula C23H30N8O and a molecular weight of 434.55 g/mol. Its IUPAC name is 4-N-[(2-aminophenyl)methyl]-2-N-[4-(2-piperazin-1-ylethoxy)phenyl]pyrimidine-2,4,5-triamine.

Molecular Properties

Compound Name4-N-[(2-aminophenyl)methyl]-2-N-[4-(2-piperazin-1-ylethoxy)phenyl]pyrimidine-2,4,5-triamine
PubChem CID162689430
Molecular FormulaC23H30N8O
Molecular Weight434.55 g/mol
Exact Mass434.25
IUPAC Name4-N-[(2-aminophenyl)methyl]-2-N-[4-(2-piperazin-1-ylethoxy)phenyl]pyrimidine-2,4,5-triamine
SMILESNc1ccccc1CNc1nc(Nc2ccc(OCCN3CCNCC3)cc2)ncc1N
InChIInChI=1S/C23H30N8O/c24-20-4-2-1-3-17(20)15-27-22-21(25)16-28-23(30-22)29-18-5-7-19(8-6-18)32-14-13-31-11-9-26-10-12-31/h1-8,16,26H,9-15,24-25H2,(H2,27,28,29,30)
InChIKeyULRKWKBQIPSOMQ-UHFFFAOYSA-N
XLogP2.28
TPSA126.38 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 52.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-[(2-aminophenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4,5-triamine
CID 162689433
5-methyl-N-[4-(2-piperazin-1-ylethoxy)phenyl]pyrimidin-2-amine
CID 175907010
4-N-benzyl-5-chloro-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;N-benzyl-2,5-dichloropyrimidin-4-amine;4-(2-pyrrolidin-1-ylethoxy)aniline
CID 159954612
3-[[5-amino-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide
CID 122693977
5-N-[(2,6-dichlorophenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,5-diamine
CID 11851598
5-methyl-4-N-naphthalen-1-yl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 16722731
5-[(1Z)-buta-1,3-dienyl]-4-N-(furan-2-ylmethyl)-6-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 146187108
1-(3-phenoxypropyl)piperazine
CID 2760351
N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 42623141
3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-quinoxalin-2-yl-1,2,4-triazole-3,5-diamine
CID 24987307
2-(3-piperazin-1-ylpropyl)aniline
CID 82161391
3-[5-amino-6-[[3-[5-(2-piperazin-1-ylethoxy)pyrimidin-2-yl]phenyl]methylamino]pyrazin-2-yl]benzonitrile
CID 130351524

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2-aminophenyl)methyl]-2-N-[4-(2-piperazin-1-ylethoxy)phenyl]pyrimidine-2,4,5-triamine?
The IUPAC name of 4-N-[(2-aminophenyl)methyl]-2-N-[4-(2-piperazin-1-ylethoxy)phenyl]pyrimidine-2,4,5-triamine (CID 162689430) is 4-N-[(2-aminophenyl)methyl]-2-N-[4-(2-piperazin-1-ylethoxy)phenyl]pyrimidine-2,4,5-triamine.
What is the SMILES notation for 4-N-[(2-aminophenyl)methyl]-2-N-[4-(2-piperazin-1-ylethoxy)phenyl]pyrimidine-2,4,5-triamine?
The canonical SMILES for 4-N-[(2-aminophenyl)methyl]-2-N-[4-(2-piperazin-1-ylethoxy)phenyl]pyrimidine-2,4,5-triamine is Nc1ccccc1CNc1nc(Nc2ccc(OCCN3CCNCC3)cc2)ncc1N.
What is the InChIKey of 4-N-[(2-aminophenyl)methyl]-2-N-[4-(2-piperazin-1-ylethoxy)phenyl]pyrimidine-2,4,5-triamine?
The InChIKey is ULRKWKBQIPSOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8O/c24-20-4-2-1-3-17(20)15-27-22-21(25)16-28-23(30-22)29-18-5-7-19(8-6-18)32-14-13-31-11-9-26-10-12-31/h1-8,16,26H,9-15,24-25H2,(H2,27,28,29,30).
What are the key properties of 4-N-[(2-aminophenyl)methyl]-2-N-[4-(2-piperazin-1-ylethoxy)phenyl]pyrimidine-2,4,5-triamine?
4-N-[(2-aminophenyl)methyl]-2-N-[4-(2-piperazin-1-ylethoxy)phenyl]pyrimidine-2,4,5-triamine has a molecular weight of 434.55 g/mol, XLogP of 2.28, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2-aminophenyl)methyl]-2-N-[4-(2-piperazin-1-ylethoxy)phenyl]pyrimidine-2,4,5-triamine is sourced from PubChem (CID 162689430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).