5-chloro-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one

C9H12ClN3OS — CID 136970985

IUPAC5-chloro-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCSCC2)c1Cl
InChIInChI=1S/C9H12ClN3OS/c10-7-8(11-6-12-9(7)14)13-2-1-4-15-5-3-13/h6H,1-5H2,(H,11,12,14)
InChIKeyFRNNHHWKSCEDIV-UHFFFAOYSA-N
MW245.73 g/mol
LogP1.37
Rot. Bonds1

About 5-chloro-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one

5-chloro-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one (PubChem CID 136970985) has the molecular formula C9H12ClN3OS and a molecular weight of 245.73 g/mol. Its IUPAC name is 5-chloro-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
PubChem CID136970985
Molecular FormulaC9H12ClN3OS
Molecular Weight245.73 g/mol
Exact Mass245.04
IUPAC Name5-chloro-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(N2CCCSCC2)c1Cl
InChIInChI=1S/C9H12ClN3OS/c10-7-8(11-6-12-9(7)14)13-2-1-4-15-5-3-13/h6H,1-5H2,(H,11,12,14)
InChIKeyFRNNHHWKSCEDIV-UHFFFAOYSA-N
XLogP1.37
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726593
5-chloro-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
CID 136733804
5-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
CID 136905779
5-chloro-4-thiomorpholin-4-yl-1H-pyrimidin-6-one
CID 136970718
5-chloro-4-[methyl(thiolan-3-yl)amino]-1H-pyrimidin-6-one
CID 136970759
5-bromo-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
CID 136970986
5-iodo-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
CID 136970987
5-chloro-4-(3-methylthiomorpholin-4-yl)-1H-pyrimidin-6-one
CID 136971319
5-chloro-4-[methyl(2-methylsulfanylethyl)amino]-1H-pyrimidin-6-one
CID 136971569
5-chloro-4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136971572
5-chloro-4-[methyl(1-methylsulfanylpropan-2-yl)amino]-1H-pyrimidin-6-one
CID 136971575
5-chloro-4-(2-methylthiomorpholin-4-yl)-1H-pyrimidin-6-one
CID 136971612

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one (CID 136970985) is 5-chloro-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one is O=c1[nH]cnc(N2CCCSCC2)c1Cl.
What is the InChIKey of 5-chloro-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one?
The InChIKey is FRNNHHWKSCEDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3OS/c10-7-8(11-6-12-9(7)14)13-2-1-4-15-5-3-13/h6H,1-5H2,(H,11,12,14).
What are the key properties of 5-chloro-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one?
5-chloro-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one has a molecular weight of 245.73 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136970985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).