tert-butyl 2-[5-[3-(4-methoxyphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate

C26H31N3O4 — CID 170789760

IUPACtert-butyl 2-[5-[3-(4-methoxyphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate
SMILESCOc1ccc(CCCNc2cnc(-c3ccccc3)n(CC(=O)OC(C)(C)C)c2=O)cc1
InChIInChI=1S/C26H31N3O4/c1-26(2,3)33-23(30)18-29-24(20-10-6-5-7-11-20)28-17-22(25(29)31)27-16-8-9-19-12-14-21(32-4)15-13-19/h5-7,10-15,17,27H,8-9,16,18H2,1-4H3
InChIKeyQNJOQYSWPXTSOE-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.31
Rot. Bonds9

About tert-butyl 2-[5-[3-(4-methoxyphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate

tert-butyl 2-[5-[3-(4-methoxyphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate (PubChem CID 170789760) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is tert-butyl 2-[5-[3-(4-methoxyphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-[3-(4-methoxyphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate
PubChem CID170789760
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Nametert-butyl 2-[5-[3-(4-methoxyphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate
SMILESCOc1ccc(CCCNc2cnc(-c3ccccc3)n(CC(=O)OC(C)(C)C)c2=O)cc1
InChIInChI=1S/C26H31N3O4/c1-26(2,3)33-23(30)18-29-24(20-10-6-5-7-11-20)28-17-22(25(29)31)27-16-8-9-19-12-14-21(32-4)15-13-19/h5-7,10-15,17,27H,8-9,16,18H2,1-4H3
InChIKeyQNJOQYSWPXTSOE-UHFFFAOYSA-N
XLogP4.31
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
2-[2-[4-(tert-butylsulfamoylmethoxy)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]acetic acid
CID 170789832
2-[5-benzamido-2-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]acetic acid
CID 10293083
N-[1-ethyl-2-(4-methoxyphenyl)-6-oxopyrimidin-5-yl]benzamide
CID 142150656
2-[2-[4-[[(3R,3aR,6R,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
CID 175993416
2-[2-[4-(oxetan-3-yloxy)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
CID 175993486
3-(2-cyclobutylideneethyl)-2-phenyl-5-(5-phenylpentylamino)pyrimidin-4-one
CID 170789658
tert-butyl 2-(7-methoxy-2-oxo-3-propan-2-ylquinoxalin-1-yl)acetate
CID 86628420
2-[5-[[3-fluoro-4-(3-methoxyphenyl)benzoyl]amino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid
CID 175993533
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
N-[3-(4-methoxyphenyl)propyl]-2-(4-phenylphenyl)acetamide
CID 100516355
5-[3-(9,9-difluorofluoren-3-yl)propylamino]-2-phenyl-3-prop-2-enylpyrimidin-4-one
CID 170789614

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[3-(4-methoxyphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[5-[3-(4-methoxyphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate (CID 170789760) is tert-butyl 2-[5-[3-(4-methoxyphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-[3-(4-methoxyphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-[3-(4-methoxyphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate is COc1ccc(CCCNc2cnc(-c3ccccc3)n(CC(=O)OC(C)(C)C)c2=O)cc1.
What is the InChIKey of tert-butyl 2-[5-[3-(4-methoxyphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate?
The InChIKey is QNJOQYSWPXTSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-26(2,3)33-23(30)18-29-24(20-10-6-5-7-11-20)28-17-22(25(29)31)27-16-8-9-19-12-14-21(32-4)15-13-19/h5-7,10-15,17,27H,8-9,16,18H2,1-4H3.
What are the key properties of tert-butyl 2-[5-[3-(4-methoxyphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate?
tert-butyl 2-[5-[3-(4-methoxyphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate has a molecular weight of 449.55 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[3-(4-methoxyphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate is sourced from PubChem (CID 170789760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).