3-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one

C18H21N5O2S — CID 90573630

IUPAC3-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
SMILESO=C(C1CSc2nccc(=O)n2C1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C18H21N5O2S/c24-16-3-5-20-18-23(16)12-15(13-26-18)17(25)22-8-6-21(7-9-22)11-14-2-1-4-19-10-14/h1-5,10,15H,6-9,11-13H2
InChIKeyXDGMTDJNUHVBGC-UHFFFAOYSA-N
MW371.47 g/mol
LogP0.70
Rot. Bonds3

About 3-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one

3-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one (PubChem CID 90573630) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is 3-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one.

Molecular Properties

Compound Name3-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
PubChem CID90573630
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name3-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
SMILESO=C(C1CSc2nccc(=O)n2C1)N1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C18H21N5O2S/c24-16-3-5-20-18-23(16)12-15(13-26-18)17(25)22-8-6-21(7-9-22)11-14-2-1-4-19-10-14/h1-5,10,15H,6-9,11-13H2
InChIKeyXDGMTDJNUHVBGC-UHFFFAOYSA-N
XLogP0.70
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-ethylpiperazine-1-carbonyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
CID 90573380
3-(3-hydroxyazetidine-1-carbonyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
CID 90573677
8-tert-butyl-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
CID 71802343
1-ethyl-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 72837378
6-oxo-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90573324
(4S)-1-(pyridin-2-ylmethyl)-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 97130441
1-(2-chlorophenyl)-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 134045069
[1-(furan-2-ylmethyl)piperidin-3-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 72901707
[1-(6-pyrazol-1-ylpyrimidin-4-yl)azetidin-3-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 121168758
piperidin-1-yl-[1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 56870645
azocan-1-yl-[(3R)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 96573815
[1-(6-phenylpyrimidin-4-yl)azetidin-3-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 121168190

Frequently Asked Questions

What is the IUPAC name of 3-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one?
The IUPAC name of 3-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one (CID 90573630) is 3-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one.
What is the SMILES notation for 3-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one?
The canonical SMILES for 3-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one is O=C(C1CSc2nccc(=O)n2C1)N1CCN(Cc2cccnc2)CC1.
What is the InChIKey of 3-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one?
The InChIKey is XDGMTDJNUHVBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S/c24-16-3-5-20-18-23(16)12-15(13-26-18)17(25)22-8-6-21(7-9-22)11-14-2-1-4-19-10-14/h1-5,10,15H,6-9,11-13H2.
What are the key properties of 3-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one?
3-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one has a molecular weight of 371.47 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one is sourced from PubChem (CID 90573630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).