5-chloro-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one

C9H12ClN3OS — CID 136823715

IUPAC5-chloro-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCSC2)c1Cl
InChIInChI=1S/C9H12ClN3OS/c10-7-8(12-5-13-9(7)14)11-3-6-1-2-15-4-6/h5-6H,1-4H2,(H2,11,12,13,14)
InChIKeyJRVWLEHQSGGPJL-UHFFFAOYSA-N
MW245.73 g/mol
LogP1.59
Rot. Bonds3

About 5-chloro-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one

5-chloro-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one (PubChem CID 136823715) has the molecular formula C9H12ClN3OS and a molecular weight of 245.73 g/mol. Its IUPAC name is 5-chloro-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one
PubChem CID136823715
Molecular FormulaC9H12ClN3OS
Molecular Weight245.73 g/mol
Exact Mass245.04
IUPAC Name5-chloro-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCSC2)c1Cl
InChIInChI=1S/C9H12ClN3OS/c10-7-8(12-5-13-9(7)14)11-3-6-1-2-15-4-6/h5-6H,1-4H2,(H2,11,12,13,14)
InChIKeyJRVWLEHQSGGPJL-UHFFFAOYSA-N
XLogP1.59
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 51.59
H-Bond Donors ≤ 52
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-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one
CID 136762577
5-chloro-4-[(2-ethyl-2-methylsulfanylbutyl)amino]-1H-pyrimidin-6-one
CID 136762586
5-iodo-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136823711
4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136823716
5-bromo-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136823717
5-amino-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136823721
5-chloro-4-(5-methylsulfanylpentylamino)-1H-pyrimidin-6-one
CID 136896823
5-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
CID 136905779
5-chloro-4-[methyl(thiolan-3-yl)amino]-1H-pyrimidin-6-one
CID 136970759
5-chloro-4-[(1,1-dioxothiolan-3-yl)methylamino]-1H-pyrimidin-6-one
CID 136974463
5-chloro-4-(3-methylsulfanylpropylamino)-1H-pyrimidin-6-one
CID 136975808

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one (CID 136823715) is 5-chloro-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC2CCSC2)c1Cl.
What is the InChIKey of 5-chloro-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one?
The InChIKey is JRVWLEHQSGGPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3OS/c10-7-8(12-5-13-9(7)14)11-3-6-1-2-15-4-6/h5-6H,1-4H2,(H2,11,12,13,14).
What are the key properties of 5-chloro-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one?
5-chloro-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one has a molecular weight of 245.73 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(thiolan-3-ylmethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136823715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).