4-N-(2-phenoxyethyl)-2-N-pyridin-4-ylpyrimidine-2,4-diamine

C17H17N5O — CID 117079463

IUPAC4-N-(2-phenoxyethyl)-2-N-pyridin-4-ylpyrimidine-2,4-diamine
SMILESc1ccc(OCCNc2ccnc(Nc3ccncc3)n2)cc1
InChIInChI=1S/C17H17N5O/c1-2-4-15(5-3-1)23-13-12-19-16-8-11-20-17(22-16)21-14-6-9-18-10-7-14/h1-11H,12-13H2,(H2,18,19,20,21,22)
InChIKeyWWXJWURTNIPGSD-UHFFFAOYSA-N
MW307.36 g/mol
LogP3.11
Rot. Bonds7

About 4-N-(2-phenoxyethyl)-2-N-pyridin-4-ylpyrimidine-2,4-diamine

4-N-(2-phenoxyethyl)-2-N-pyridin-4-ylpyrimidine-2,4-diamine (PubChem CID 117079463) has the molecular formula C17H17N5O and a molecular weight of 307.36 g/mol. Its IUPAC name is 4-N-(2-phenoxyethyl)-2-N-pyridin-4-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-phenoxyethyl)-2-N-pyridin-4-ylpyrimidine-2,4-diamine
PubChem CID117079463
Molecular FormulaC17H17N5O
Molecular Weight307.36 g/mol
Exact Mass307.14
IUPAC Name4-N-(2-phenoxyethyl)-2-N-pyridin-4-ylpyrimidine-2,4-diamine
SMILESc1ccc(OCCNc2ccnc(Nc3ccncc3)n2)cc1
InChIInChI=1S/C17H17N5O/c1-2-4-15(5-3-1)23-13-12-19-16-8-11-20-17(22-16)21-14-6-9-18-10-7-14/h1-11H,12-13H2,(H2,18,19,20,21,22)
InChIKeyWWXJWURTNIPGSD-UHFFFAOYSA-N
XLogP3.11
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.36
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-(2-phenoxyethyl)-2-N-phenylpyrimidine-2,4-diamine
CID 117083720
4-N-(2-methoxyethyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112885806
2-N-methyl-4-N-(3-phenoxypropyl)pyrimidine-2,4-diamine
CID 80827502
5-methyl-4-N-(2-phenoxyethyl)-2-N-pyridin-4-ylpyrimidine-2,4-diamine
CID 117093089
2-N-[2-(4-methoxyphenoxy)ethyl]-4-N-phenylpyrimidine-2,4-diamine
CID 112899527
4-N-(3-methoxypropyl)-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112886137
2-N-(4-ethoxyphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886110
4-N-[3-(dimethylamino)propyl]-2-N-(4-phenoxyphenyl)pyrimidine-2,4-diamine
CID 112887704
2-N-(2-methoxyethyl)-4-N-[2-(4-methoxyphenoxy)ethyl]pyrimidine-2,4-diamine
CID 112885905
2-N-(3-methoxyphenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
CID 112886107
2-N-(4-phenoxyphenyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893518
4-N-[2-(4-methoxyphenoxy)ethyl]-2-N-[(2-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 112892289

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-phenoxyethyl)-2-N-pyridin-4-ylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-phenoxyethyl)-2-N-pyridin-4-ylpyrimidine-2,4-diamine (CID 117079463) is 4-N-(2-phenoxyethyl)-2-N-pyridin-4-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-phenoxyethyl)-2-N-pyridin-4-ylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-phenoxyethyl)-2-N-pyridin-4-ylpyrimidine-2,4-diamine is c1ccc(OCCNc2ccnc(Nc3ccncc3)n2)cc1.
What is the InChIKey of 4-N-(2-phenoxyethyl)-2-N-pyridin-4-ylpyrimidine-2,4-diamine?
The InChIKey is WWXJWURTNIPGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O/c1-2-4-15(5-3-1)23-13-12-19-16-8-11-20-17(22-16)21-14-6-9-18-10-7-14/h1-11H,12-13H2,(H2,18,19,20,21,22).
What are the key properties of 4-N-(2-phenoxyethyl)-2-N-pyridin-4-ylpyrimidine-2,4-diamine?
4-N-(2-phenoxyethyl)-2-N-pyridin-4-ylpyrimidine-2,4-diamine has a molecular weight of 307.36 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-phenoxyethyl)-2-N-pyridin-4-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 117079463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).