methyl 5-[[[4-[1,3-benzoxazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]methyl]thiophene-2-carboxylate

C20H15N5O3S — CID 91004532

IUPACmethyl 5-[[[4-[1,3-benzoxazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2nccc(C(C#N)c3nc4ccccc4o3)n2)s1
InChIInChI=1S/C20H15N5O3S/c1-27-19(26)17-7-6-12(29-17)11-23-20-22-9-8-14(25-20)13(10-21)18-24-15-4-2-3-5-16(15)28-18/h2-9,13H,11H2,1H3,(H,22,23,25)
InChIKeyYLEUEIXKDWWGMV-UHFFFAOYSA-N
MW405.44 g/mol
LogP3.73
Rot. Bonds6

About methyl 5-[[[4-[1,3-benzoxazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]methyl]thiophene-2-carboxylate

methyl 5-[[[4-[1,3-benzoxazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]methyl]thiophene-2-carboxylate (PubChem CID 91004532) has the molecular formula C20H15N5O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is methyl 5-[[[4-[1,3-benzoxazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[4-[1,3-benzoxazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]methyl]thiophene-2-carboxylate
PubChem CID91004532
Molecular FormulaC20H15N5O3S
Molecular Weight405.44 g/mol
Exact Mass405.09
IUPAC Namemethyl 5-[[[4-[1,3-benzoxazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]methyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2nccc(C(C#N)c3nc4ccccc4o3)n2)s1
InChIInChI=1S/C20H15N5O3S/c1-27-19(26)17-7-6-12(29-17)11-23-20-22-9-8-14(25-20)13(10-21)18-24-15-4-2-3-5-16(15)28-18/h2-9,13H,11H2,1H3,(H,22,23,25)
InChIKeyYLEUEIXKDWWGMV-UHFFFAOYSA-N
XLogP3.73
TPSA113.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[4-[1,3-benzoxazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]methyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[[[4-[1,3-benzoxazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]methyl]thiophene-2-carboxylate (CID 91004532) is methyl 5-[[[4-[1,3-benzoxazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]methyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[[4-[1,3-benzoxazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]methyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[[4-[1,3-benzoxazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]methyl]thiophene-2-carboxylate is COC(=O)c1ccc(CNc2nccc(C(C#N)c3nc4ccccc4o3)n2)s1.
What is the InChIKey of methyl 5-[[[4-[1,3-benzoxazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]methyl]thiophene-2-carboxylate?
The InChIKey is YLEUEIXKDWWGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3S/c1-27-19(26)17-7-6-12(29-17)11-23-20-22-9-8-14(25-20)13(10-21)18-24-15-4-2-3-5-16(15)28-18/h2-9,13H,11H2,1H3,(H,22,23,25).
What are the key properties of methyl 5-[[[4-[1,3-benzoxazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]methyl]thiophene-2-carboxylate?
methyl 5-[[[4-[1,3-benzoxazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]methyl]thiophene-2-carboxylate has a molecular weight of 405.44 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[4-[1,3-benzoxazol-2-yl(cyano)methyl]pyrimidin-2-yl]amino]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 91004532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).