5-chloro-4-[methyl(thiolan-3-yl)amino]-1H-pyrimidin-6-one

C9H12ClN3OS — CID 136970759

IUPAC5-chloro-4-[methyl(thiolan-3-yl)amino]-1H-pyrimidin-6-one
SMILESCN(c1nc[nH]c(=O)c1Cl)C1CCSC1
InChIInChI=1S/C9H12ClN3OS/c1-13(6-2-3-15-4-6)8-7(10)9(14)12-5-11-8/h5-6H,2-4H2,1H3,(H,11,12,14)
InChIKeyICDQSMKZRRLGNA-UHFFFAOYSA-N
MW245.73 g/mol
LogP1.37
Rot. Bonds2

About 5-chloro-4-[methyl(thiolan-3-yl)amino]-1H-pyrimidin-6-one

5-chloro-4-[methyl(thiolan-3-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136970759) has the molecular formula C9H12ClN3OS and a molecular weight of 245.73 g/mol. Its IUPAC name is 5-chloro-4-[methyl(thiolan-3-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-[methyl(thiolan-3-yl)amino]-1H-pyrimidin-6-one
PubChem CID136970759
Molecular FormulaC9H12ClN3OS
Molecular Weight245.73 g/mol
Exact Mass245.04
IUPAC Name5-chloro-4-[methyl(thiolan-3-yl)amino]-1H-pyrimidin-6-one
SMILESCN(c1nc[nH]c(=O)c1Cl)C1CCSC1
InChIInChI=1S/C9H12ClN3OS/c1-13(6-2-3-15-4-6)8-7(10)9(14)12-5-11-8/h5-6H,2-4H2,1H3,(H,11,12,14)
InChIKeyICDQSMKZRRLGNA-UHFFFAOYSA-N
XLogP1.37
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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-[2-(dimethylamino)ethylsulfanyl]-1H-pyrimidin-6-one
CID 114791327
5-chloro-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726593
5-chloro-4-[(3-methylsulfanylcyclopentyl)amino]-1H-pyrimidin-6-one
CID 136778332
5-chloro-4-[(3-ethylsulfanylcyclopentyl)amino]-1H-pyrimidin-6-one
CID 136778335
5-chloro-4-[(2-methylsulfanylcyclopentyl)amino]-1H-pyrimidin-6-one
CID 136811838
5-chloro-4-[(2-ethylsulfanylcyclopentyl)amino]-1H-pyrimidin-6-one
CID 136811847
5-chloro-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136823715
5-bromo-4-[methyl(thiolan-3-yl)amino]-1H-pyrimidin-6-one
CID 136970760
5-iodo-4-[methyl(thiolan-3-yl)amino]-1H-pyrimidin-6-one
CID 136970761
5-chloro-4-[(1,1-dioxothiolan-3-yl)-methylamino]-1H-pyrimidin-6-one
CID 136970863
5-chloro-4-(1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
CID 136970985
5-chloro-4-(3-methylthiomorpholin-4-yl)-1H-pyrimidin-6-one
CID 136971319

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[methyl(thiolan-3-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-[methyl(thiolan-3-yl)amino]-1H-pyrimidin-6-one (CID 136970759) is 5-chloro-4-[methyl(thiolan-3-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-[methyl(thiolan-3-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-[methyl(thiolan-3-yl)amino]-1H-pyrimidin-6-one is CN(c1nc[nH]c(=O)c1Cl)C1CCSC1.
What is the InChIKey of 5-chloro-4-[methyl(thiolan-3-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is ICDQSMKZRRLGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3OS/c1-13(6-2-3-15-4-6)8-7(10)9(14)12-5-11-8/h5-6H,2-4H2,1H3,(H,11,12,14).
What are the key properties of 5-chloro-4-[methyl(thiolan-3-yl)amino]-1H-pyrimidin-6-one?
5-chloro-4-[methyl(thiolan-3-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 245.73 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[methyl(thiolan-3-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136970759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).