4-N-[3-(2,4-dihydroimidazol-3-yl)propyl]-5-(3-pyridin-2-ylphenyl)pyrimidine-2,4-diamine

C21H23N7 — CID 68906432

IUPAC4-N-[3-(2,4-dihydroimidazol-3-yl)propyl]-5-(3-pyridin-2-ylphenyl)pyrimidine-2,4-diamine
SMILESNc1ncc(-c2cccc(-c3ccccn3)c2)c(NCCCN2CC=NC2)n1
InChIInChI=1S/C21H23N7/c22-21-26-14-18(20(27-21)25-9-4-11-28-12-10-23-15-28)16-5-3-6-17(13-16)19-7-1-2-8-24-19/h1-3,5-8,10,13-14H,4,9,11-12,15H2,(H3,22,25,26,27)
InChIKeyKNDFCDYPVVTEND-UHFFFAOYSA-N
MW373.46 g/mol
LogP2.93
Rot. Bonds7

About 4-N-[3-(2,4-dihydroimidazol-3-yl)propyl]-5-(3-pyridin-2-ylphenyl)pyrimidine-2,4-diamine

4-N-[3-(2,4-dihydroimidazol-3-yl)propyl]-5-(3-pyridin-2-ylphenyl)pyrimidine-2,4-diamine (PubChem CID 68906432) has the molecular formula C21H23N7 and a molecular weight of 373.46 g/mol. Its IUPAC name is 4-N-[3-(2,4-dihydroimidazol-3-yl)propyl]-5-(3-pyridin-2-ylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-(2,4-dihydroimidazol-3-yl)propyl]-5-(3-pyridin-2-ylphenyl)pyrimidine-2,4-diamine
PubChem CID68906432
Molecular FormulaC21H23N7
Molecular Weight373.46 g/mol
Exact Mass373.20
IUPAC Name4-N-[3-(2,4-dihydroimidazol-3-yl)propyl]-5-(3-pyridin-2-ylphenyl)pyrimidine-2,4-diamine
SMILESNc1ncc(-c2cccc(-c3ccccn3)c2)c(NCCCN2CC=NC2)n1
InChIInChI=1S/C21H23N7/c22-21-26-14-18(20(27-21)25-9-4-11-28-12-10-23-15-28)16-5-3-6-17(13-16)19-7-1-2-8-24-19/h1-3,5-8,10,13-14H,4,9,11-12,15H2,(H3,22,25,26,27)
InChIKeyKNDFCDYPVVTEND-UHFFFAOYSA-N
XLogP2.93
TPSA92.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(2,4-dihydroimidazol-3-yl)propyl]-5-(3-pyridin-2-ylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[3-(2,4-dihydroimidazol-3-yl)propyl]-5-(3-pyridin-2-ylphenyl)pyrimidine-2,4-diamine (CID 68906432) is 4-N-[3-(2,4-dihydroimidazol-3-yl)propyl]-5-(3-pyridin-2-ylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[3-(2,4-dihydroimidazol-3-yl)propyl]-5-(3-pyridin-2-ylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[3-(2,4-dihydroimidazol-3-yl)propyl]-5-(3-pyridin-2-ylphenyl)pyrimidine-2,4-diamine is Nc1ncc(-c2cccc(-c3ccccn3)c2)c(NCCCN2CC=NC2)n1.
What is the InChIKey of 4-N-[3-(2,4-dihydroimidazol-3-yl)propyl]-5-(3-pyridin-2-ylphenyl)pyrimidine-2,4-diamine?
The InChIKey is KNDFCDYPVVTEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7/c22-21-26-14-18(20(27-21)25-9-4-11-28-12-10-23-15-28)16-5-3-6-17(13-16)19-7-1-2-8-24-19/h1-3,5-8,10,13-14H,4,9,11-12,15H2,(H3,22,25,26,27).
What are the key properties of 4-N-[3-(2,4-dihydroimidazol-3-yl)propyl]-5-(3-pyridin-2-ylphenyl)pyrimidine-2,4-diamine?
4-N-[3-(2,4-dihydroimidazol-3-yl)propyl]-5-(3-pyridin-2-ylphenyl)pyrimidine-2,4-diamine has a molecular weight of 373.46 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(2,4-dihydroimidazol-3-yl)propyl]-5-(3-pyridin-2-ylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 68906432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).