2-[4-(2-aminoethyl)phenoxy]-6-[2-(dimethylamino)ethoxy]-N-(3-propan-2-yloxypropyl)pyrimidin-4-amine

C22H35N5O3 — CID 44577494

IUPAC2-[4-(2-aminoethyl)phenoxy]-6-[2-(dimethylamino)ethoxy]-N-(3-propan-2-yloxypropyl)pyrimidin-4-amine
SMILESCC(C)OCCCNc1cc(OCCN(C)C)nc(Oc2ccc(CCN)cc2)n1
InChIInChI=1S/C22H35N5O3/c1-17(2)28-14-5-12-24-20-16-21(29-15-13-27(3)4)26-22(25-20)30-19-8-6-18(7-9-19)10-11-23/h6-9,16-17H,5,10-15,23H2,1-4H3,(H,24,25,26)
InChIKeyJTSDVNJHDOBHCN-UHFFFAOYSA-N
MW417.55 g/mol
LogP2.94
Rot. Bonds14

About 2-[4-(2-aminoethyl)phenoxy]-6-[2-(dimethylamino)ethoxy]-N-(3-propan-2-yloxypropyl)pyrimidin-4-amine

2-[4-(2-aminoethyl)phenoxy]-6-[2-(dimethylamino)ethoxy]-N-(3-propan-2-yloxypropyl)pyrimidin-4-amine (PubChem CID 44577494) has the molecular formula C22H35N5O3 and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-[4-(2-aminoethyl)phenoxy]-6-[2-(dimethylamino)ethoxy]-N-(3-propan-2-yloxypropyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(2-aminoethyl)phenoxy]-6-[2-(dimethylamino)ethoxy]-N-(3-propan-2-yloxypropyl)pyrimidin-4-amine
PubChem CID44577494
Molecular FormulaC22H35N5O3
Molecular Weight417.55 g/mol
Exact Mass417.27
IUPAC Name2-[4-(2-aminoethyl)phenoxy]-6-[2-(dimethylamino)ethoxy]-N-(3-propan-2-yloxypropyl)pyrimidin-4-amine
SMILESCC(C)OCCCNc1cc(OCCN(C)C)nc(Oc2ccc(CCN)cc2)n1
InChIInChI=1S/C22H35N5O3/c1-17(2)28-14-5-12-24-20-16-21(29-15-13-27(3)4)26-22(25-20)30-19-8-6-18(7-9-19)10-11-23/h6-9,16-17H,5,10-15,23H2,1-4H3,(H,24,25,26)
InChIKeyJTSDVNJHDOBHCN-UHFFFAOYSA-N
XLogP2.94
TPSA94.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2-[4-(2-aminoethyl)phenoxy]-6-[2-(dimethylamino)ethoxy]-N-(3-propan-2-yloxypropyl)pyrimidin-4-amine?
The IUPAC name of 2-[4-(2-aminoethyl)phenoxy]-6-[2-(dimethylamino)ethoxy]-N-(3-propan-2-yloxypropyl)pyrimidin-4-amine (CID 44577494) is 2-[4-(2-aminoethyl)phenoxy]-6-[2-(dimethylamino)ethoxy]-N-(3-propan-2-yloxypropyl)pyrimidin-4-amine.
What is the SMILES notation for 2-[4-(2-aminoethyl)phenoxy]-6-[2-(dimethylamino)ethoxy]-N-(3-propan-2-yloxypropyl)pyrimidin-4-amine?
The canonical SMILES for 2-[4-(2-aminoethyl)phenoxy]-6-[2-(dimethylamino)ethoxy]-N-(3-propan-2-yloxypropyl)pyrimidin-4-amine is CC(C)OCCCNc1cc(OCCN(C)C)nc(Oc2ccc(CCN)cc2)n1.
What is the InChIKey of 2-[4-(2-aminoethyl)phenoxy]-6-[2-(dimethylamino)ethoxy]-N-(3-propan-2-yloxypropyl)pyrimidin-4-amine?
The InChIKey is JTSDVNJHDOBHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O3/c1-17(2)28-14-5-12-24-20-16-21(29-15-13-27(3)4)26-22(25-20)30-19-8-6-18(7-9-19)10-11-23/h6-9,16-17H,5,10-15,23H2,1-4H3,(H,24,25,26).
What are the key properties of 2-[4-(2-aminoethyl)phenoxy]-6-[2-(dimethylamino)ethoxy]-N-(3-propan-2-yloxypropyl)pyrimidin-4-amine?
2-[4-(2-aminoethyl)phenoxy]-6-[2-(dimethylamino)ethoxy]-N-(3-propan-2-yloxypropyl)pyrimidin-4-amine has a molecular weight of 417.55 g/mol, XLogP of 2.94, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminoethyl)phenoxy]-6-[2-(dimethylamino)ethoxy]-N-(3-propan-2-yloxypropyl)pyrimidin-4-amine is sourced from PubChem (CID 44577494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).