(2-amino-6-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone

C13H19ClN4O2 — CID 107226309

IUPAC(2-amino-6-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESNc1cc(C(=O)N2CCCN(CCO)CC2)cc(Cl)n1
InChIInChI=1S/C13H19ClN4O2/c14-11-8-10(9-12(15)16-11)13(20)18-3-1-2-17(4-5-18)6-7-19/h8-9,19H,1-7H2,(H2,15,16)
InChIKeyYESSBXZENWZSQM-UHFFFAOYSA-N
MW298.77 g/mol
LogP0.46
Rot. Bonds3

About (2-amino-6-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone

(2-amino-6-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 107226309) has the molecular formula C13H19ClN4O2 and a molecular weight of 298.77 g/mol. Its IUPAC name is (2-amino-6-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-6-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
PubChem CID107226309
Molecular FormulaC13H19ClN4O2
Molecular Weight298.77 g/mol
Exact Mass298.12
IUPAC Name(2-amino-6-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESNc1cc(C(=O)N2CCCN(CCO)CC2)cc(Cl)n1
InChIInChI=1S/C13H19ClN4O2/c14-11-8-10(9-12(15)16-11)13(20)18-3-1-2-17(4-5-18)6-7-19/h8-9,19H,1-7H2,(H2,15,16)
InChIKeyYESSBXZENWZSQM-UHFFFAOYSA-N
XLogP0.46
TPSA82.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2-amino-6-chloro-4-pyridinyl)-pyrrolidin-1-ylmethanone
CID 62156377
(4-amino-3,5-dichlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107218154
(2-amino-6-chloro-4-pyridinyl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone
CID 63656588
(3-amino-5-bromophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210175
(3-amino-4,5-dichlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 61093236
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63308450
(3-bromo-5-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308549
(2,6-dichloro-4-pyridinyl)-[4-(3-methylbutyl)piperazin-1-yl]methanone
CID 61053042
(2-fluoro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107216895
[3-(aminomethyl)phenyl]-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107211774
(3-amino-2-chlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210160
[4-(2,6-dichloropyridine-4-carbonyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 78878529

Frequently Asked Questions

What is the IUPAC name of (2-amino-6-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-amino-6-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (CID 107226309) is (2-amino-6-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-amino-6-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-amino-6-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is Nc1cc(C(=O)N2CCCN(CCO)CC2)cc(Cl)n1.
What is the InChIKey of (2-amino-6-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is YESSBXZENWZSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O2/c14-11-8-10(9-12(15)16-11)13(20)18-3-1-2-17(4-5-18)6-7-19/h8-9,19H,1-7H2,(H2,15,16).
What are the key properties of (2-amino-6-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
(2-amino-6-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 298.77 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-6-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 107226309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).