2-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one

C18H25N5O3S — CID 137272392

IUPAC2-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(-c2ccc(NCCCN3CCS(=O)(=O)CC3)nc2)n1
InChIInChI=1S/C18H25N5O3S/c1-2-15-12-17(24)22-18(21-15)14-4-5-16(20-13-14)19-6-3-7-23-8-10-27(25,26)11-9-23/h4-5,12-13H,2-3,6-11H2,1H3,(H,19,20)(H,21,22,24)
InChIKeyNIMTWPXDMYUMNS-UHFFFAOYSA-N
MW391.50 g/mol
LogP0.93
Rot. Bonds7

About 2-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one

2-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one (PubChem CID 137272392) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is 2-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
PubChem CID137272392
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name2-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(-c2ccc(NCCCN3CCS(=O)(=O)CC3)nc2)n1
InChIInChI=1S/C18H25N5O3S/c1-2-15-12-17(24)22-18(21-15)14-4-5-16(20-13-14)19-6-3-7-23-8-10-27(25,26)11-9-23/h4-5,12-13H,2-3,6-11H2,1H3,(H,19,20)(H,21,22,24)
InChIKeyNIMTWPXDMYUMNS-UHFFFAOYSA-N
XLogP0.93
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[5-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]amino]propanoic acid
CID 137098040
2-[6-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
CID 137268792
2-[6-[3-(3-bromophenyl)propylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
CID 137268367
2-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
CID 137268747
2-[6-[(2,5-dimethylthiophen-3-yl)methylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
CID 136528513
4-ethyl-2-[6-[(3-hydroxy-3-phenylbutyl)amino]-3-pyridinyl]-1H-pyrimidin-6-one
CID 137267445
4-ethyl-2-[6-[2-[(2S)-oxolan-2-yl]ethylamino]-3-pyridinyl]-1H-pyrimidin-6-one
CID 136714200
2-[6-[(1-cyclopentylpyrazol-3-yl)methylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
CID 137265053
4-ethyl-2-[6-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]-3-pyridinyl]-1H-pyrimidin-6-one
CID 137273710
(2S)-2-[[5-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]amino]-4-methylpentanoic acid
CID 137098069
2-[6-(4,4-dimethylazepan-1-yl)-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
CID 137275494
(2R)-2-[[5-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]amino]-3-methylbutanoic acid
CID 137098081

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one (CID 137272392) is 2-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(-c2ccc(NCCCN3CCS(=O)(=O)CC3)nc2)n1.
What is the InChIKey of 2-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one?
The InChIKey is NIMTWPXDMYUMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-2-15-12-17(24)22-18(21-15)14-4-5-16(20-13-14)19-6-3-7-23-8-10-27(25,26)11-9-23/h4-5,12-13H,2-3,6-11H2,1H3,(H,19,20)(H,21,22,24).
What are the key properties of 2-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one?
2-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one has a molecular weight of 391.50 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propylamino]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137272392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).