[2-(ethylamino)pyrimidin-5-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone

C18H24N6O — CID 70787566

IUPAC[2-(ethylamino)pyrimidin-5-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCCNc1ncc(C(=O)N2CCCN(Cc3cccnc3)CC2)cn1
InChIInChI=1S/C18H24N6O/c1-2-20-18-21-12-16(13-22-18)17(25)24-8-4-7-23(9-10-24)14-15-5-3-6-19-11-15/h3,5-6,11-13H,2,4,7-10,14H2,1H3,(H,20,21,22)
InChIKeyQWYYLVPKXYGZTN-UHFFFAOYSA-N
MW340.43 g/mol
LogP1.65
Rot. Bonds5

About [2-(ethylamino)pyrimidin-5-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone

[2-(ethylamino)pyrimidin-5-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 70787566) has the molecular formula C18H24N6O and a molecular weight of 340.43 g/mol. Its IUPAC name is [2-(ethylamino)pyrimidin-5-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[2-(ethylamino)pyrimidin-5-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID70787566
Molecular FormulaC18H24N6O
Molecular Weight340.43 g/mol
Exact Mass340.20
IUPAC Name[2-(ethylamino)pyrimidin-5-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone
SMILESCCNc1ncc(C(=O)N2CCCN(Cc3cccnc3)CC2)cn1
InChIInChI=1S/C18H24N6O/c1-2-20-18-21-12-16(13-22-18)17(25)24-8-4-7-23(9-10-24)14-15-5-3-6-19-11-15/h3,5-6,11-13H,2,4,7-10,14H2,1H3,(H,20,21,22)
InChIKeyQWYYLVPKXYGZTN-UHFFFAOYSA-N
XLogP1.65
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(ethylamino)pyrimidin-5-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

methyl 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzoate
CID 19572760
[2-(ethylamino)pyrimidin-5-yl]-(4-hydroxy-4-pyridin-3-ylpiperidin-1-yl)methanone
CID 72837169
(4-propan-2-ylphenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 110709119
[2-(benzylamino)pyrimidin-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109253999
(5-iodothiophen-3-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 78950056
[4-(methylsulfanylmethyl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 86915311
1H-pyrazol-4-yl-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 60785975
(5-methylsulfanylthiophen-2-yl)-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 4678507
(2-methylsulfanylpyrimidin-5-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 91792759
[5-(methylsulfanylmethyl)furan-2-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 118783397
[4-(4-methylpyrazol-1-yl)phenyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 55790458
(2-iodophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19572564

Frequently Asked Questions

What is the IUPAC name of [2-(ethylamino)pyrimidin-5-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [2-(ethylamino)pyrimidin-5-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone (CID 70787566) is [2-(ethylamino)pyrimidin-5-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [2-(ethylamino)pyrimidin-5-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [2-(ethylamino)pyrimidin-5-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone is CCNc1ncc(C(=O)N2CCCN(Cc3cccnc3)CC2)cn1.
What is the InChIKey of [2-(ethylamino)pyrimidin-5-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is QWYYLVPKXYGZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O/c1-2-20-18-21-12-16(13-22-18)17(25)24-8-4-7-23(9-10-24)14-15-5-3-6-19-11-15/h3,5-6,11-13H,2,4,7-10,14H2,1H3,(H,20,21,22).
What are the key properties of [2-(ethylamino)pyrimidin-5-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone?
[2-(ethylamino)pyrimidin-5-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 340.43 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethylamino)pyrimidin-5-yl]-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 70787566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).