(4-pyrimidin-2-ylpiperazin-1-yl)-(thiolan-3-yl)methanone

C13H18N4OS — CID 110854975

IUPAC(4-pyrimidin-2-ylpiperazin-1-yl)-(thiolan-3-yl)methanone
SMILESO=C(C1CCSC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C13H18N4OS/c18-12(11-2-9-19-10-11)16-5-7-17(8-6-16)13-14-3-1-4-15-13/h1,3-4,11H,2,5-10H2
InChIKeyGHDZZBWOVTZXTP-UHFFFAOYSA-N
MW278.38 g/mol
LogP0.88
Rot. Bonds2

About (4-pyrimidin-2-ylpiperazin-1-yl)-(thiolan-3-yl)methanone

(4-pyrimidin-2-ylpiperazin-1-yl)-(thiolan-3-yl)methanone (PubChem CID 110854975) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is (4-pyrimidin-2-ylpiperazin-1-yl)-(thiolan-3-yl)methanone.

Molecular Properties

Compound Name(4-pyrimidin-2-ylpiperazin-1-yl)-(thiolan-3-yl)methanone
PubChem CID110854975
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name(4-pyrimidin-2-ylpiperazin-1-yl)-(thiolan-3-yl)methanone
SMILESO=C(C1CCSC1)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C13H18N4OS/c18-12(11-2-9-19-10-11)16-5-7-17(8-6-16)13-14-3-1-4-15-13/h1,3-4,11H,2,5-10H2
InChIKeyGHDZZBWOVTZXTP-UHFFFAOYSA-N
XLogP0.88
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-pyrimidin-2-ylpiperazin-1-yl)-(thian-3-yl)methanone
CID 110855029
piperidin-4-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone;dihydrochloride
CID 119827947
(1-methylpyrrolidin-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 110855027
5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)thiomorpholin-3-one
CID 110695493
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethane-1,2-dione
CID 3412822
(4-pyrimidin-2-ylpiperazin-1-yl)-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)methanone
CID 110680605
N-phenyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 109149397
N-cyclohexyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 109146126
(4-pyrimidin-2-ylpiperazin-1-yl)-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl)methanone
CID 84578569
(4-pyrimidin-2-ylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987866
(1R,2S,3R,4R)-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98140474
2,2,2-trifluoro-1-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 110344246

Frequently Asked Questions

What is the IUPAC name of (4-pyrimidin-2-ylpiperazin-1-yl)-(thiolan-3-yl)methanone?
The IUPAC name of (4-pyrimidin-2-ylpiperazin-1-yl)-(thiolan-3-yl)methanone (CID 110854975) is (4-pyrimidin-2-ylpiperazin-1-yl)-(thiolan-3-yl)methanone.
What is the SMILES notation for (4-pyrimidin-2-ylpiperazin-1-yl)-(thiolan-3-yl)methanone?
The canonical SMILES for (4-pyrimidin-2-ylpiperazin-1-yl)-(thiolan-3-yl)methanone is O=C(C1CCSC1)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (4-pyrimidin-2-ylpiperazin-1-yl)-(thiolan-3-yl)methanone?
The InChIKey is GHDZZBWOVTZXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c18-12(11-2-9-19-10-11)16-5-7-17(8-6-16)13-14-3-1-4-15-13/h1,3-4,11H,2,5-10H2.
What are the key properties of (4-pyrimidin-2-ylpiperazin-1-yl)-(thiolan-3-yl)methanone?
(4-pyrimidin-2-ylpiperazin-1-yl)-(thiolan-3-yl)methanone has a molecular weight of 278.38 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrimidin-2-ylpiperazin-1-yl)-(thiolan-3-yl)methanone is sourced from PubChem (CID 110854975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).