methyl 2-(propan-2-ylamino)-3-pyrimidin-4-ylsulfanylpropanoate

C11H17N3O2S — CID 63695897

IUPACmethyl 2-(propan-2-ylamino)-3-pyrimidin-4-ylsulfanylpropanoate
SMILESCOC(=O)C(CSc1ccncn1)NC(C)C
InChIInChI=1S/C11H17N3O2S/c1-8(2)14-9(11(15)16-3)6-17-10-4-5-12-7-13-10/h4-5,7-9,14H,6H2,1-3H3
InChIKeyZTVPAHYBUUATEQ-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.11
Rot. Bonds6

About methyl 2-(propan-2-ylamino)-3-pyrimidin-4-ylsulfanylpropanoate

methyl 2-(propan-2-ylamino)-3-pyrimidin-4-ylsulfanylpropanoate (PubChem CID 63695897) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is methyl 2-(propan-2-ylamino)-3-pyrimidin-4-ylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-(propan-2-ylamino)-3-pyrimidin-4-ylsulfanylpropanoate
PubChem CID63695897
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Namemethyl 2-(propan-2-ylamino)-3-pyrimidin-4-ylsulfanylpropanoate
SMILESCOC(=O)C(CSc1ccncn1)NC(C)C
InChIInChI=1S/C11H17N3O2S/c1-8(2)14-9(11(15)16-3)6-17-10-4-5-12-7-13-10/h4-5,7-9,14H,6H2,1-3H3
InChIKeyZTVPAHYBUUATEQ-UHFFFAOYSA-N
XLogP1.11
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-methyl-3-pyrimidin-4-ylsulfanylpropanoate
CID 63696552
(2R)-1-pyrimidin-4-ylsulfanylpropan-2-ol
CID 106933386
2-amino-3-pyrimidin-4-ylsulfanylpropanamide
CID 63695895
N'-hydroxy-2-methyl-3-pyrimidin-4-ylsulfanylpropanimidamide
CID 77017384
2-(cyclopropylamino)-3-pyrimidin-4-ylsulfanylpropanamide
CID 63696968
2-(cyclopropylamino)-3-pyrimidin-4-ylsulfanylpropanoic acid
CID 63696799
1-(2-methoxyphenyl)-2-pyrimidin-4-ylsulfanylethanamine
CID 64627645
2-(ethylamino)-3-pyrimidin-4-ylsulfanylpropan-1-ol
CID 64808416
2-(methylamino)-4-pyrimidin-4-ylsulfanylbutanamide
CID 63696076
N-ethyl-1-methoxy-3-pyrimidin-4-ylsulfanylpropan-2-amine
CID 107511428
methyl 2-methyl-2-(propan-2-ylamino)-6-pyrimidin-4-ylsulfanylhexanoate
CID 63698376
methyl 2-methyl-3-pyridazin-3-ylsulfanylpropanoate
CID 66115358

Frequently Asked Questions

What is the IUPAC name of methyl 2-(propan-2-ylamino)-3-pyrimidin-4-ylsulfanylpropanoate?
The IUPAC name of methyl 2-(propan-2-ylamino)-3-pyrimidin-4-ylsulfanylpropanoate (CID 63695897) is methyl 2-(propan-2-ylamino)-3-pyrimidin-4-ylsulfanylpropanoate.
What is the SMILES notation for methyl 2-(propan-2-ylamino)-3-pyrimidin-4-ylsulfanylpropanoate?
The canonical SMILES for methyl 2-(propan-2-ylamino)-3-pyrimidin-4-ylsulfanylpropanoate is COC(=O)C(CSc1ccncn1)NC(C)C.
What is the InChIKey of methyl 2-(propan-2-ylamino)-3-pyrimidin-4-ylsulfanylpropanoate?
The InChIKey is ZTVPAHYBUUATEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-8(2)14-9(11(15)16-3)6-17-10-4-5-12-7-13-10/h4-5,7-9,14H,6H2,1-3H3.
What are the key properties of methyl 2-(propan-2-ylamino)-3-pyrimidin-4-ylsulfanylpropanoate?
methyl 2-(propan-2-ylamino)-3-pyrimidin-4-ylsulfanylpropanoate has a molecular weight of 255.34 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(propan-2-ylamino)-3-pyrimidin-4-ylsulfanylpropanoate is sourced from PubChem (CID 63695897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).