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

C23H29N7O — CID 162689433

IUPAC4-N-[(2-aminophenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4,5-triamine
SMILESNc1ccccc1CNc1nc(Nc2ccc(OCCN3CCCC3)cc2)ncc1N
InChIInChI=1S/C23H29N7O/c24-20-6-2-1-5-17(20)15-26-22-21(25)16-27-23(29-22)28-18-7-9-19(10-8-18)31-14-13-30-11-3-4-12-30/h1-2,5-10,16H,3-4,11-15,24-25H2,(H2,26,27,28,29)
InChIKeyOEOVZDSMGPXJIA-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.47
Rot. Bonds9

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

4-N-[(2-aminophenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4,5-triamine (PubChem CID 162689433) has the molecular formula C23H29N7O and a molecular weight of 419.53 g/mol. Its IUPAC name is 4-N-[(2-aminophenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4,5-triamine.

Molecular Properties

Compound Name4-N-[(2-aminophenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4,5-triamine
PubChem CID162689433
Molecular FormulaC23H29N7O
Molecular Weight419.53 g/mol
Exact Mass419.24
IUPAC Name4-N-[(2-aminophenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4,5-triamine
SMILESNc1ccccc1CNc1nc(Nc2ccc(OCCN3CCCC3)cc2)ncc1N
InChIInChI=1S/C23H29N7O/c24-20-6-2-1-5-17(20)15-26-22-21(25)16-27-23(29-22)28-18-7-9-19(10-8-18)31-14-13-30-11-3-4-12-30/h1-2,5-10,16H,3-4,11-15,24-25H2,(H2,26,27,28,29)
InChIKeyOEOVZDSMGPXJIA-UHFFFAOYSA-N
XLogP3.47
TPSA114.35 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-piperazin-1-ylethoxy)phenyl]pyrimidine-2,4,5-triamine
CID 162689430
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
3-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-quinoxalin-2-yl-1,2,4-triazole-3,5-diamine
CID 24987307
N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 42623141
2-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 67517410
2-[[[5-bromo-2-[2-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
CID 69390513
4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidin-2-amine
CID 165017775
5-phenyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazol-2-amine
CID 11772958

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2-aminophenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4,5-triamine?
The IUPAC name of 4-N-[(2-aminophenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4,5-triamine (CID 162689433) is 4-N-[(2-aminophenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4,5-triamine.
What is the SMILES notation for 4-N-[(2-aminophenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4,5-triamine?
The canonical SMILES for 4-N-[(2-aminophenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4,5-triamine is Nc1ccccc1CNc1nc(Nc2ccc(OCCN3CCCC3)cc2)ncc1N.
What is the InChIKey of 4-N-[(2-aminophenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4,5-triamine?
The InChIKey is OEOVZDSMGPXJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O/c24-20-6-2-1-5-17(20)15-26-22-21(25)16-27-23(29-22)28-18-7-9-19(10-8-18)31-14-13-30-11-3-4-12-30/h1-2,5-10,16H,3-4,11-15,24-25H2,(H2,26,27,28,29).
What are the key properties of 4-N-[(2-aminophenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4,5-triamine?
4-N-[(2-aminophenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4,5-triamine has a molecular weight of 419.53 g/mol, XLogP of 3.47, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2-aminophenyl)methyl]-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4,5-triamine is sourced from PubChem (CID 162689433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).