N,N-diethyl-2-[4-(6-methoxypyrimidin-4-yl)-1,4-diazepan-1-yl]acetamide

C16H27N5O2 — CID 136516173

IUPACN,N-diethyl-2-[4-(6-methoxypyrimidin-4-yl)-1,4-diazepan-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1CCCN(c2cc(OC)ncn2)CC1
InChIInChI=1S/C16H27N5O2/c1-4-20(5-2)16(22)12-19-7-6-8-21(10-9-19)14-11-15(23-3)18-13-17-14/h11,13H,4-10,12H2,1-3H3
InChIKeyPZQCHLAUISEKPP-UHFFFAOYSA-N
MW321.43 g/mol
LogP0.87
Rot. Bonds6

About N,N-diethyl-2-[4-(6-methoxypyrimidin-4-yl)-1,4-diazepan-1-yl]acetamide

N,N-diethyl-2-[4-(6-methoxypyrimidin-4-yl)-1,4-diazepan-1-yl]acetamide (PubChem CID 136516173) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is N,N-diethyl-2-[4-(6-methoxypyrimidin-4-yl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[4-(6-methoxypyrimidin-4-yl)-1,4-diazepan-1-yl]acetamide
PubChem CID136516173
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC NameN,N-diethyl-2-[4-(6-methoxypyrimidin-4-yl)-1,4-diazepan-1-yl]acetamide
SMILESCCN(CC)C(=O)CN1CCCN(c2cc(OC)ncn2)CC1
InChIInChI=1S/C16H27N5O2/c1-4-20(5-2)16(22)12-19-7-6-8-21(10-9-19)14-11-15(23-3)18-13-17-14/h11,13H,4-10,12H2,1-3H3
InChIKeyPZQCHLAUISEKPP-UHFFFAOYSA-N
XLogP0.87
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4-(6-methoxypyrimidin-4-yl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N,N-diethyl-2-[4-(6-methoxypyrimidin-4-yl)-1,4-diazepan-1-yl]acetamide (CID 136516173) is N,N-diethyl-2-[4-(6-methoxypyrimidin-4-yl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[4-(6-methoxypyrimidin-4-yl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N,N-diethyl-2-[4-(6-methoxypyrimidin-4-yl)-1,4-diazepan-1-yl]acetamide is CCN(CC)C(=O)CN1CCCN(c2cc(OC)ncn2)CC1.
What is the InChIKey of N,N-diethyl-2-[4-(6-methoxypyrimidin-4-yl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is PZQCHLAUISEKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-4-20(5-2)16(22)12-19-7-6-8-21(10-9-19)14-11-15(23-3)18-13-17-14/h11,13H,4-10,12H2,1-3H3.
What are the key properties of N,N-diethyl-2-[4-(6-methoxypyrimidin-4-yl)-1,4-diazepan-1-yl]acetamide?
N,N-diethyl-2-[4-(6-methoxypyrimidin-4-yl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 321.43 g/mol, XLogP of 0.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4-(6-methoxypyrimidin-4-yl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 136516173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).