2-[4-(2-tert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-ethylacetamide

C17H29N5O — CID 133351609

IUPAC2-[4-(2-tert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCCN(c2ccnc(C(C)(C)C)n2)CC1
InChIInChI=1S/C17H29N5O/c1-5-18-15(23)13-21-9-6-10-22(12-11-21)14-7-8-19-16(20-14)17(2,3)4/h7-8H,5-6,9-13H2,1-4H3,(H,18,23)
InChIKeyOGTVFNPJSMWUQG-UHFFFAOYSA-N
MW319.45 g/mol
LogP1.42
Rot. Bonds4

About 2-[4-(2-tert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-ethylacetamide

2-[4-(2-tert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-ethylacetamide (PubChem CID 133351609) has the molecular formula C17H29N5O and a molecular weight of 319.45 g/mol. Its IUPAC name is 2-[4-(2-tert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[4-(2-tert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-ethylacetamide
PubChem CID133351609
Molecular FormulaC17H29N5O
Molecular Weight319.45 g/mol
Exact Mass319.24
IUPAC Name2-[4-(2-tert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-ethylacetamide
SMILESCCNC(=O)CN1CCCN(c2ccnc(C(C)(C)C)n2)CC1
InChIInChI=1S/C17H29N5O/c1-5-18-15(23)13-21-9-6-10-22(12-11-21)14-7-8-19-16(20-14)17(2,3)4/h7-8H,5-6,9-13H2,1-4H3,(H,18,23)
InChIKeyOGTVFNPJSMWUQG-UHFFFAOYSA-N
XLogP1.42
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-tert-butyl-4-[4-(2-tert-butylpyrimidin-4-yl)piperazin-1-yl]pyrimidine
CID 133333986
N-ethyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 27104437
2-(azetidin-1-yl)-N-ethylacetamide
CID 129266397
2-tert-butyl-4-(4-methylpiperazin-1-yl)pyrimidine
CID 140914815
2-[4-(2-methoxycarbonylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid
CID 66287002
2-[4-[2-(ethylamino)-2-oxoethyl]-1,4-diazepan-1-yl]acetic acid
CID 55119243
2-[4-(4-cyclopentylpyrimidin-2-yl)piperazin-1-yl]-N-ethylacetamide
CID 56869498
2-[4-[4-(2,6-dimethyl-3-pyridinyl)pyrimidin-2-yl]piperazin-1-yl]-N-ethylacetamide
CID 56875539
N-ethyl-2-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]acetamide
CID 133418675
[1-(2-tert-butylpyrimidin-4-yl)piperidin-4-yl]urea
CID 71923731
2-[4-(2,6-ditert-butylpyrimidin-4-yl)piperazin-1-yl]-N-methylacetamide
CID 133367985
N-ethyl-2-[4-[(2-ethylpyrimidin-4-yl)methyl]piperazin-1-yl]acetamide
CID 77084591

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-tert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-ethylacetamide?
The IUPAC name of 2-[4-(2-tert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-ethylacetamide (CID 133351609) is 2-[4-(2-tert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-ethylacetamide.
What is the SMILES notation for 2-[4-(2-tert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-ethylacetamide?
The canonical SMILES for 2-[4-(2-tert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-ethylacetamide is CCNC(=O)CN1CCCN(c2ccnc(C(C)(C)C)n2)CC1.
What is the InChIKey of 2-[4-(2-tert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-ethylacetamide?
The InChIKey is OGTVFNPJSMWUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O/c1-5-18-15(23)13-21-9-6-10-22(12-11-21)14-7-8-19-16(20-14)17(2,3)4/h7-8H,5-6,9-13H2,1-4H3,(H,18,23).
What are the key properties of 2-[4-(2-tert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-ethylacetamide?
2-[4-(2-tert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-ethylacetamide has a molecular weight of 319.45 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-tert-butylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-ethylacetamide is sourced from PubChem (CID 133351609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).