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

C11H17N3OS — CID 136726591

IUPAC2-propan-2-yl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NC2CCSC2)cc(=O)[nH]1
InChIInChI=1S/C11H17N3OS/c1-7(2)11-13-9(5-10(15)14-11)12-8-3-4-16-6-8/h5,7-8H,3-4,6H2,1-2H3,(H2,12,13,14,15)
InChIKeyRIGMGUODOCRSNP-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.81
Rot. Bonds3

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

2-propan-2-yl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one (PubChem CID 136726591) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-propan-2-yl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-propan-2-yl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
PubChem CID136726591
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name2-propan-2-yl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NC2CCSC2)cc(=O)[nH]1
InChIInChI=1S/C11H17N3OS/c1-7(2)11-13-9(5-10(15)14-11)12-8-3-4-16-6-8/h5,7-8H,3-4,6H2,1-2H3,(H2,12,13,14,15)
InChIKeyRIGMGUODOCRSNP-UHFFFAOYSA-N
XLogP1.81
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-propan-2-yl-4-[2-(trifluoromethylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136842339
4-[(2-methylpropylamino)methyl]-2-(thiolan-2-yl)-1H-pyrimidin-6-one
CID 136283098
4-(6-methylsulfanylhexylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136723619
2-cyclopropyl-4-(6-methylsulfanylhexylamino)-1H-pyrimidin-6-one
CID 136723620
2-cyclopropyl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726594
2-methyl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726598
2-ethyl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one
CID 136726600
4-[(3-methylsulfanylcyclohexyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136730577
2-cyclopropyl-4-[(3-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136730578
4-[(2-methylsulfanylcyclohexyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136730587
2-cyclopropyl-4-[(2-methylsulfanylcyclohexyl)amino]-1H-pyrimidin-6-one
CID 136730588
4-(2-ethylsulfonylethylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136750484

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-propan-2-yl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one (CID 136726591) is 2-propan-2-yl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-propan-2-yl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-propan-2-yl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one is CC(C)c1nc(NC2CCSC2)cc(=O)[nH]1.
What is the InChIKey of 2-propan-2-yl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one?
The InChIKey is RIGMGUODOCRSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-7(2)11-13-9(5-10(15)14-11)12-8-3-4-16-6-8/h5,7-8H,3-4,6H2,1-2H3,(H2,12,13,14,15).
What are the key properties of 2-propan-2-yl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one?
2-propan-2-yl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one has a molecular weight of 239.34 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4-(thiolan-3-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136726591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).