methyl 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoate

C11H17N3O3S — CID 136808407

IUPACmethyl 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoate
SMILESCCCCC(Sc1nc(N)cc(=O)[nH]1)C(=O)OC
InChIInChI=1S/C11H17N3O3S/c1-3-4-5-7(10(16)17-2)18-11-13-8(12)6-9(15)14-11/h6-7H,3-5H2,1-2H3,(H3,12,13,14,15)
InChIKeyWZNASSYKAJACEE-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.18
Rot. Bonds6

About methyl 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoate

methyl 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoate (PubChem CID 136808407) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is methyl 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoate.

Molecular Properties

Compound Namemethyl 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoate
PubChem CID136808407
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC Namemethyl 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoate
SMILESCCCCC(Sc1nc(N)cc(=O)[nH]1)C(=O)OC
InChIInChI=1S/C11H17N3O3S/c1-3-4-5-7(10(16)17-2)18-11-13-8(12)6-9(15)14-11/h6-7H,3-5H2,1-2H3,(H3,12,13,14,15)
InChIKeyWZNASSYKAJACEE-UHFFFAOYSA-N
XLogP1.18
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoate with MolForge

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Related Compounds

(2R)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoic acid
CID 135702301
methyl 2-pyrimidin-2-ylsulfanylhexanoate
CID 115608236
ethyl 4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-oxobutanoate
CID 135450758
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethylphenyl)butanamide
CID 136686029
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 135703427
methyl (2S)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 135939260
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)butanamide
CID 135511540
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(5-butyl-1,3,4-thiadiazol-2-yl)propanamide
CID 135414606
(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-naphthalen-2-ylbutanamide
CID 135765833
(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-naphthalen-1-ylbutanamide
CID 135715589
methyl 2-phenylsulfanylhexanoate
CID 12957041
methyl 2-(2-amino-5-fluorophenyl)sulfanylhexanoate
CID 113373527

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoate?
The IUPAC name of methyl 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoate (CID 136808407) is methyl 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoate.
What is the SMILES notation for methyl 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoate?
The canonical SMILES for methyl 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoate is CCCCC(Sc1nc(N)cc(=O)[nH]1)C(=O)OC.
What is the InChIKey of methyl 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoate?
The InChIKey is WZNASSYKAJACEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-3-4-5-7(10(16)17-2)18-11-13-8(12)6-9(15)14-11/h6-7H,3-5H2,1-2H3,(H3,12,13,14,15).
What are the key properties of methyl 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoate?
methyl 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoate has a molecular weight of 271.34 g/mol, XLogP of 1.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]hexanoate is sourced from PubChem (CID 136808407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).