tert-butyl 2-[5-[2-(4-cyanophenyl)ethylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate;2-[5-[2-(4-cyanophenyl)ethylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid

C46H44N8O6 — CID 175993565

IUPACtert-butyl 2-[5-[2-(4-cyanophenyl)ethylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate;2-[5-[2-(4-cyanophenyl)ethylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)Cn1c(-c2ccccc2)ncc(NCCc2ccc(C#N)cc2)c1=O.N#Cc1ccc(CCNc2cnc(-c3ccccc3)n(CC(=O)O)c2=O)cc1
InChIInChI=1S/C25H26N4O3.C21H18N4O3/c1-25(2,3)32-22(30)17-29-23(20-7-5-4-6-8-20)28-16-21(24(29)31)27-14-13-18-9-11-19(15-26)12-10-18;22-12-16-8-6-15(7-9-16)10-11-23-18-13-24-20(17-4-2-1-3-5-17)25(21(18)28)14-19(26)27/h4-12,16,27H,13-14,17H2,1-3H3;1-9,13,23H,10-11,14H2,(H,26,27)
InChIKeyFEJYPFVDYYZWSC-UHFFFAOYSA-N
MW804.91 g/mol
LogP6.30
Rot. Bonds14

About tert-butyl 2-[5-[2-(4-cyanophenyl)ethylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate;2-[5-[2-(4-cyanophenyl)ethylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid

tert-butyl 2-[5-[2-(4-cyanophenyl)ethylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate;2-[5-[2-(4-cyanophenyl)ethylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid (PubChem CID 175993565) has the molecular formula C46H44N8O6 and a molecular weight of 804.91 g/mol. Its IUPAC name is tert-butyl 2-[5-[2-(4-cyanophenyl)ethylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate;2-[5-[2-(4-cyanophenyl)ethylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Nametert-butyl 2-[5-[2-(4-cyanophenyl)ethylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate;2-[5-[2-(4-cyanophenyl)ethylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid
PubChem CID175993565
Molecular FormulaC46H44N8O6
Molecular Weight804.91 g/mol
Exact Mass804.34
IUPAC Nametert-butyl 2-[5-[2-(4-cyanophenyl)ethylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate;2-[5-[2-(4-cyanophenyl)ethylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)Cn1c(-c2ccccc2)ncc(NCCc2ccc(C#N)cc2)c1=O.N#Cc1ccc(CCNc2cnc(-c3ccccc3)n(CC(=O)O)c2=O)cc1
InChIInChI=1S/C25H26N4O3.C21H18N4O3/c1-25(2,3)32-22(30)17-29-23(20-7-5-4-6-8-20)28-16-21(24(29)31)27-14-13-18-9-11-19(15-26)12-10-18;22-12-16-8-6-15(7-9-16)10-11-23-18-13-24-20(17-4-2-1-3-5-17)25(21(18)28)14-19(26)27/h4-12,16,27H,13-14,17H2,1-3H3;1-9,13,23H,10-11,14H2,(H,26,27)
InChIKeyFEJYPFVDYYZWSC-UHFFFAOYSA-N
XLogP6.30
TPSA205.02 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500804.91
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 2-[5-[2-(4-cyanophenyl)ethylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate;2-[5-[2-(4-cyanophenyl)ethylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid with MolForge

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Related Compounds

tert-butyl 2-[5-[3-(4-methoxyphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate
CID 170789760
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CID 170789832
2-[5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid
CID 91284759
2-[5-benzamido-2-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]acetic acid
CID 10293083
2-[5-(methoxymethyl)-6-oxo-2-phenylpyrimidin-1-yl]acetic acid
CID 18366637
tert-butyl 2-[5-bromo-2-(3-bromophenyl)-6-oxopyrimidin-1-yl]acetate
CID 11339734
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3-phenyl-1,2,4-triazin-4-yl]acetic acid
CID 70240797
2-[2-(4-chlorophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetic acid
CID 10093188
tert-butyl 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetate;2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetic acid
CID 175993589
tert-butyl N-[6-oxo-1-[2-oxo-2-[[4-oxo-4-(phenacylamino)-3-phenylbutyl]amino]ethyl]-2-phenylpyrimidin-5-yl]carbamate
CID 54476637
3-(2-cyclobutylideneethyl)-2-phenyl-5-(5-phenylpentylamino)pyrimidin-4-one
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tert-butyl 2-[4-(4-cyanophenoxy)pyrazol-1-yl]acetate
CID 166174661

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[2-(4-cyanophenyl)ethylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate;2-[5-[2-(4-cyanophenyl)ethylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid?
The IUPAC name of tert-butyl 2-[5-[2-(4-cyanophenyl)ethylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate;2-[5-[2-(4-cyanophenyl)ethylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid (CID 175993565) is tert-butyl 2-[5-[2-(4-cyanophenyl)ethylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate;2-[5-[2-(4-cyanophenyl)ethylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid.
What is the SMILES notation for tert-butyl 2-[5-[2-(4-cyanophenyl)ethylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate;2-[5-[2-(4-cyanophenyl)ethylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid?
The canonical SMILES for tert-butyl 2-[5-[2-(4-cyanophenyl)ethylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate;2-[5-[2-(4-cyanophenyl)ethylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid is CC(C)(C)OC(=O)Cn1c(-c2ccccc2)ncc(NCCc2ccc(C#N)cc2)c1=O.N#Cc1ccc(CCNc2cnc(-c3ccccc3)n(CC(=O)O)c2=O)cc1.
What is the InChIKey of tert-butyl 2-[5-[2-(4-cyanophenyl)ethylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate;2-[5-[2-(4-cyanophenyl)ethylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid?
The InChIKey is FEJYPFVDYYZWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3.C21H18N4O3/c1-25(2,3)32-22(30)17-29-23(20-7-5-4-6-8-20)28-16-21(24(29)31)27-14-13-18-9-11-19(15-26)12-10-18;22-12-16-8-6-15(7-9-16)10-11-23-18-13-24-20(17-4-2-1-3-5-17)25(21(18)28)14-19(26)27/h4-12,16,27H,13-14,17H2,1-3H3;1-9,13,23H,10-11,14H2,(H,26,27).
What are the key properties of tert-butyl 2-[5-[2-(4-cyanophenyl)ethylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate;2-[5-[2-(4-cyanophenyl)ethylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid?
tert-butyl 2-[5-[2-(4-cyanophenyl)ethylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate;2-[5-[2-(4-cyanophenyl)ethylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid has a molecular weight of 804.91 g/mol, XLogP of 6.30, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[2-(4-cyanophenyl)ethylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate;2-[5-[2-(4-cyanophenyl)ethylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid is sourced from PubChem (CID 175993565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).