2-[3-[4-amino-6-(4-propylazepan-1-yl)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide

C24H35N5O2 — CID 123854750

IUPAC2-[3-[4-amino-6-(4-propylazepan-1-yl)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
SMILESCCCC1CCCN(c2cc(N)nc(-c3cccc(OCC(=O)NC(C)C)c3)n2)CC1
InChIInChI=1S/C24H35N5O2/c1-4-7-18-8-6-12-29(13-11-18)22-15-21(25)27-24(28-22)19-9-5-10-20(14-19)31-16-23(30)26-17(2)3/h5,9-10,14-15,17-18H,4,6-8,11-13,16H2,1-3H3,(H,26,30)(H2,25,27,28)
InChIKeyLLAVUSAEHWSECX-UHFFFAOYSA-N
MW425.58 g/mol
LogP4.04
Rot. Bonds8

About 2-[3-[4-amino-6-(4-propylazepan-1-yl)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide

2-[3-[4-amino-6-(4-propylazepan-1-yl)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide (PubChem CID 123854750) has the molecular formula C24H35N5O2 and a molecular weight of 425.58 g/mol. Its IUPAC name is 2-[3-[4-amino-6-(4-propylazepan-1-yl)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[3-[4-amino-6-(4-propylazepan-1-yl)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
PubChem CID123854750
Molecular FormulaC24H35N5O2
Molecular Weight425.58 g/mol
Exact Mass425.28
IUPAC Name2-[3-[4-amino-6-(4-propylazepan-1-yl)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
SMILESCCCC1CCCN(c2cc(N)nc(-c3cccc(OCC(=O)NC(C)C)c3)n2)CC1
InChIInChI=1S/C24H35N5O2/c1-4-7-18-8-6-12-29(13-11-18)22-15-21(25)27-24(28-22)19-9-5-10-20(14-19)31-16-23(30)26-17(2)3/h5,9-10,14-15,17-18H,4,6-8,11-13,16H2,1-3H3,(H,26,30)(H2,25,27,28)
InChIKeyLLAVUSAEHWSECX-UHFFFAOYSA-N
XLogP4.04
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-amino-6-(4-propylazepan-1-yl)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide?
The IUPAC name of 2-[3-[4-amino-6-(4-propylazepan-1-yl)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide (CID 123854750) is 2-[3-[4-amino-6-(4-propylazepan-1-yl)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[3-[4-amino-6-(4-propylazepan-1-yl)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[3-[4-amino-6-(4-propylazepan-1-yl)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide is CCCC1CCCN(c2cc(N)nc(-c3cccc(OCC(=O)NC(C)C)c3)n2)CC1.
What is the InChIKey of 2-[3-[4-amino-6-(4-propylazepan-1-yl)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide?
The InChIKey is LLAVUSAEHWSECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O2/c1-4-7-18-8-6-12-29(13-11-18)22-15-21(25)27-24(28-22)19-9-5-10-20(14-19)31-16-23(30)26-17(2)3/h5,9-10,14-15,17-18H,4,6-8,11-13,16H2,1-3H3,(H,26,30)(H2,25,27,28).
What are the key properties of 2-[3-[4-amino-6-(4-propylazepan-1-yl)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide?
2-[3-[4-amino-6-(4-propylazepan-1-yl)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide has a molecular weight of 425.58 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-amino-6-(4-propylazepan-1-yl)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 123854750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).