2-methyl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one

C9H13N3OS — CID 136726598

IUPAC2-methyl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
SMILESCc1nc(NC2CCSC2)cc(=O)[nH]1
InChIInChI=1S/C9H13N3OS/c1-6-10-8(4-9(13)11-6)12-7-2-3-14-5-7/h4,7H,2-3,5H2,1H3,(H2,10,11,12,13)
InChIKeyXWELSNMCYNSGAH-UHFFFAOYSA-N
MW211.29 g/mol
LogP1.00
Rot. Bonds2

About 2-methyl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one

2-methyl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one (PubChem CID 136726598) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 2-methyl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
PubChem CID136726598
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name2-methyl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
SMILESCc1nc(NC2CCSC2)cc(=O)[nH]1
InChIInChI=1S/C9H13N3OS/c1-6-10-8(4-9(13)11-6)12-7-2-3-14-5-7/h4,7H,2-3,5H2,1H3,(H2,10,11,12,13)
InChIKeyXWELSNMCYNSGAH-UHFFFAOYSA-N
XLogP1.00
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one
CID 136723617
2-propan-2-yl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726591
2-cyclopropyl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726594
4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726596
2-ethyl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726600
2-methyl-4-[(2-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136730584
2-methyl-4-[(1-methylsulfanylcyclopropyl)methylamino]-1H-pyrimidin-6-one
CID 136762573
2-methyl-4-[(4-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136778318
2-methyl-4-[(3-methylsulfanylcyclopentyl)amino]-1H-pyrimidin-6-one
CID 136778331
4-[(3-methylsulfanylcyclopentyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136778337
2-ethyl-4-[(3-methylsulfanylcyclopentyl)amino]-1H-pyrimidin-6-one
CID 136778341
4-[(3-ethylsulfanylcyclopentyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136778343

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one (CID 136726598) is 2-methyl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one is Cc1nc(NC2CCSC2)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one?
The InChIKey is XWELSNMCYNSGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-6-10-8(4-9(13)11-6)12-7-2-3-14-5-7/h4,7H,2-3,5H2,1H3,(H2,10,11,12,13).
What are the key properties of 2-methyl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one?
2-methyl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one has a molecular weight of 211.29 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136726598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).