methyl 2-[[1-(6-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]amino]-4-methylsulfanylbutanoate

C21H30N4O3S — CID 126463580

IUPACmethyl 2-[[1-(6-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC1CCN(c2nc(C)c3cc(OC)ccc3n2)CC1
InChIInChI=1S/C21H30N4O3S/c1-14-17-13-16(27-2)5-6-18(17)24-21(22-14)25-10-7-15(8-11-25)23-19(9-12-29-4)20(26)28-3/h5-6,13,15,19,23H,7-12H2,1-4H3
InChIKeyBGDDKGOWPJTJJZ-UHFFFAOYSA-N
MW418.56 g/mol
LogP2.80
Rot. Bonds8

About methyl 2-[[1-(6-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]amino]-4-methylsulfanylbutanoate

methyl 2-[[1-(6-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]amino]-4-methylsulfanylbutanoate (PubChem CID 126463580) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is methyl 2-[[1-(6-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[1-(6-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]amino]-4-methylsulfanylbutanoate
PubChem CID126463580
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Namemethyl 2-[[1-(6-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC1CCN(c2nc(C)c3cc(OC)ccc3n2)CC1
InChIInChI=1S/C21H30N4O3S/c1-14-17-13-16(27-2)5-6-18(17)24-21(22-14)25-10-7-15(8-11-25)23-19(9-12-29-4)20(26)28-3/h5-6,13,15,19,23H,7-12H2,1-4H3
InChIKeyBGDDKGOWPJTJJZ-UHFFFAOYSA-N
XLogP2.80
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(6-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[[1-(6-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]amino]-4-methylsulfanylbutanoate (CID 126463580) is methyl 2-[[1-(6-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[[1-(6-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[[1-(6-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]amino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC1CCN(c2nc(C)c3cc(OC)ccc3n2)CC1.
What is the InChIKey of methyl 2-[[1-(6-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]amino]-4-methylsulfanylbutanoate?
The InChIKey is BGDDKGOWPJTJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-14-17-13-16(27-2)5-6-18(17)24-21(22-14)25-10-7-15(8-11-25)23-19(9-12-29-4)20(26)28-3/h5-6,13,15,19,23H,7-12H2,1-4H3.
What are the key properties of methyl 2-[[1-(6-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]amino]-4-methylsulfanylbutanoate?
methyl 2-[[1-(6-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]amino]-4-methylsulfanylbutanoate has a molecular weight of 418.56 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(6-methoxy-4-methylquinazolin-2-yl)piperidin-4-yl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 126463580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).