N-[(4-aminopyrimidin-2-yl)methyl]-N-(azepan-4-yl)-2-(4-methylphenoxy)acetamide

C20H27N5O2 — CID 167957010

IUPACN-[(4-aminopyrimidin-2-yl)methyl]-N-(azepan-4-yl)-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)N(Cc2nccc(N)n2)C2CCCNCC2)cc1
InChIInChI=1S/C20H27N5O2/c1-15-4-6-17(7-5-15)27-14-20(26)25(16-3-2-10-22-11-8-16)13-19-23-12-9-18(21)24-19/h4-7,9,12,16,22H,2-3,8,10-11,13-14H2,1H3,(H2,21,23,24)
InChIKeyYXNCGSJKALVWGH-UHFFFAOYSA-N
MW369.47 g/mol
LogP1.92
Rot. Bonds6

About N-[(4-aminopyrimidin-2-yl)methyl]-N-(azepan-4-yl)-2-(4-methylphenoxy)acetamide

N-[(4-aminopyrimidin-2-yl)methyl]-N-(azepan-4-yl)-2-(4-methylphenoxy)acetamide (PubChem CID 167957010) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is N-[(4-aminopyrimidin-2-yl)methyl]-N-(azepan-4-yl)-2-(4-methylphenoxy)acetamide.

Molecular Properties

Compound NameN-[(4-aminopyrimidin-2-yl)methyl]-N-(azepan-4-yl)-2-(4-methylphenoxy)acetamide
PubChem CID167957010
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC NameN-[(4-aminopyrimidin-2-yl)methyl]-N-(azepan-4-yl)-2-(4-methylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)N(Cc2nccc(N)n2)C2CCCNCC2)cc1
InChIInChI=1S/C20H27N5O2/c1-15-4-6-17(7-5-15)27-14-20(26)25(16-3-2-10-22-11-8-16)13-19-23-12-9-18(21)24-19/h4-7,9,12,16,22H,2-3,8,10-11,13-14H2,1H3,(H2,21,23,24)
InChIKeyYXNCGSJKALVWGH-UHFFFAOYSA-N
XLogP1.92
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-aminopyrimidin-2-yl)methyl]-N-(azepan-4-yl)-2-(4-methylphenoxy)acetamide?
The IUPAC name of N-[(4-aminopyrimidin-2-yl)methyl]-N-(azepan-4-yl)-2-(4-methylphenoxy)acetamide (CID 167957010) is N-[(4-aminopyrimidin-2-yl)methyl]-N-(azepan-4-yl)-2-(4-methylphenoxy)acetamide.
What is the SMILES notation for N-[(4-aminopyrimidin-2-yl)methyl]-N-(azepan-4-yl)-2-(4-methylphenoxy)acetamide?
The canonical SMILES for N-[(4-aminopyrimidin-2-yl)methyl]-N-(azepan-4-yl)-2-(4-methylphenoxy)acetamide is Cc1ccc(OCC(=O)N(Cc2nccc(N)n2)C2CCCNCC2)cc1.
What is the InChIKey of N-[(4-aminopyrimidin-2-yl)methyl]-N-(azepan-4-yl)-2-(4-methylphenoxy)acetamide?
The InChIKey is YXNCGSJKALVWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-15-4-6-17(7-5-15)27-14-20(26)25(16-3-2-10-22-11-8-16)13-19-23-12-9-18(21)24-19/h4-7,9,12,16,22H,2-3,8,10-11,13-14H2,1H3,(H2,21,23,24).
What are the key properties of N-[(4-aminopyrimidin-2-yl)methyl]-N-(azepan-4-yl)-2-(4-methylphenoxy)acetamide?
N-[(4-aminopyrimidin-2-yl)methyl]-N-(azepan-4-yl)-2-(4-methylphenoxy)acetamide has a molecular weight of 369.47 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminopyrimidin-2-yl)methyl]-N-(azepan-4-yl)-2-(4-methylphenoxy)acetamide is sourced from PubChem (CID 167957010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).