2-[4-(6-chloro-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide

C15H20ClN5O — CID 133312866

IUPAC2-[4-(6-chloro-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CN1CCCN(c2cc(Cl)nc(C)n2)CC1
InChIInChI=1S/C15H20ClN5O/c1-3-5-17-15(22)11-20-6-4-7-21(9-8-20)14-10-13(16)18-12(2)19-14/h1,10H,4-9,11H2,2H3,(H,17,22)
InChIKeyAMHBYDIQAYNNQN-UHFFFAOYSA-N
MW321.81 g/mol
LogP0.70
Rot. Bonds4

About 2-[4-(6-chloro-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide

2-[4-(6-chloro-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide (PubChem CID 133312866) has the molecular formula C15H20ClN5O and a molecular weight of 321.81 g/mol. Its IUPAC name is 2-[4-(6-chloro-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-[4-(6-chloro-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
PubChem CID133312866
Molecular FormulaC15H20ClN5O
Molecular Weight321.81 g/mol
Exact Mass321.14
IUPAC Name2-[4-(6-chloro-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CN1CCCN(c2cc(Cl)nc(C)n2)CC1
InChIInChI=1S/C15H20ClN5O/c1-3-5-17-15(22)11-20-6-4-7-21(9-8-20)14-10-13(16)18-12(2)19-14/h1,10H,4-9,11H2,2H3,(H,17,22)
InChIKeyAMHBYDIQAYNNQN-UHFFFAOYSA-N
XLogP0.70
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-oxo-2-(prop-2-ynylamino)ethyl]-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 31313709
2-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 133312876
2-[4-(5-bromopyrimidin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 133312913
1-(6-chloro-2-methylpyrimidin-4-yl)azepane
CID 62480915
2-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 133312898
2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid
CID 55118911
2-[4-(3-cyanopyrazin-2-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 133312887
2-[4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 31537927
1-(azepan-1-yl)-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 154829879
2-[4-(2-amino-6-chloropyrimidin-4-yl)piperazin-1-yl]-N-methylacetamide
CID 47159148
N-prop-2-ynyl-2-(4-quinazolin-4-yl-1,4-diazepan-1-yl)acetamide
CID 133312891
2-[4-(4-cyano-2-nitrophenyl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 133312911

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloro-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide?
The IUPAC name of 2-[4-(6-chloro-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide (CID 133312866) is 2-[4-(6-chloro-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-[4-(6-chloro-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide?
The canonical SMILES for 2-[4-(6-chloro-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide is C#CCNC(=O)CN1CCCN(c2cc(Cl)nc(C)n2)CC1.
What is the InChIKey of 2-[4-(6-chloro-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide?
The InChIKey is AMHBYDIQAYNNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5O/c1-3-5-17-15(22)11-20-6-4-7-21(9-8-20)14-10-13(16)18-12(2)19-14/h1,10H,4-9,11H2,2H3,(H,17,22).
What are the key properties of 2-[4-(6-chloro-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide?
2-[4-(6-chloro-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide has a molecular weight of 321.81 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-chloro-2-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide is sourced from PubChem (CID 133312866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).