2-[2-[4-(tert-butylsulfamoylmethoxy)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]acetic acid

C26H32N4O6S — CID 170789832

IUPAC2-[2-[4-(tert-butylsulfamoylmethoxy)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]acetic acid
SMILESCC(C)(C)NS(=O)(=O)COc1ccc(-c2ncc(NCCCc3ccccc3)c(=O)n2CC(=O)O)cc1
InChIInChI=1S/C26H32N4O6S/c1-26(2,3)29-37(34,35)18-36-21-13-11-20(12-14-21)24-28-16-22(25(33)30(24)17-23(31)32)27-15-7-10-19-8-5-4-6-9-19/h4-6,8-9,11-14,16,27,29H,7,10,15,17-18H2,1-3H3,(H,31,32)
InChIKeyJRKMDLXAVQMOIR-UHFFFAOYSA-N
MW528.63 g/mol
LogP3.09
Rot. Bonds12

About 2-[2-[4-(tert-butylsulfamoylmethoxy)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]acetic acid

2-[2-[4-(tert-butylsulfamoylmethoxy)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]acetic acid (PubChem CID 170789832) has the molecular formula C26H32N4O6S and a molecular weight of 528.63 g/mol. Its IUPAC name is 2-[2-[4-(tert-butylsulfamoylmethoxy)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(tert-butylsulfamoylmethoxy)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]acetic acid
PubChem CID170789832
Molecular FormulaC26H32N4O6S
Molecular Weight528.63 g/mol
Exact Mass528.20
IUPAC Name2-[2-[4-(tert-butylsulfamoylmethoxy)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]acetic acid
SMILESCC(C)(C)NS(=O)(=O)COc1ccc(-c2ncc(NCCCc3ccccc3)c(=O)n2CC(=O)O)cc1
InChIInChI=1S/C26H32N4O6S/c1-26(2,3)29-37(34,35)18-36-21-13-11-20(12-14-21)24-28-16-22(25(33)30(24)17-23(31)32)27-15-7-10-19-8-5-4-6-9-19/h4-6,8-9,11-14,16,27,29H,7,10,15,17-18H2,1-3H3,(H,31,32)
InChIKeyJRKMDLXAVQMOIR-UHFFFAOYSA-N
XLogP3.09
TPSA139.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.63
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[5-[3-(4-methoxyphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetate
CID 170789760
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-[5-benzamido-2-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]acetic acid
CID 10293083
2-[2-(4-chlorophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetic acid
CID 10093188
2-[5-[[(2S)-2-(methylamino)propanoyl]amino]-6-oxo-2-phenylpyrimidin-1-yl]acetic acid
CID 91284759
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
2-[2-[4-(N-cyano-S-methylsulfonimidoyl)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
CID 175993512
2-[5-benzamido-2-(4-chlorophenyl)-6-oxopyrimidin-1-yl]acetic acid
CID 10199998
3-(2-cyclobutylideneethyl)-2-phenyl-5-(5-phenylpentylamino)pyrimidin-4-one
CID 170789658
N-[1-(2-amino-2-oxoethyl)-2-(4-fluorophenyl)-6-oxopyrimidin-5-yl]-3-phenylpropanamide
CID 18725852
N-[1-ethyl-2-(4-methoxyphenyl)-6-oxopyrimidin-5-yl]benzamide
CID 142150656

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(tert-butylsulfamoylmethoxy)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[2-[4-(tert-butylsulfamoylmethoxy)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]acetic acid (CID 170789832) is 2-[2-[4-(tert-butylsulfamoylmethoxy)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-(tert-butylsulfamoylmethoxy)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-[4-(tert-butylsulfamoylmethoxy)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]acetic acid is CC(C)(C)NS(=O)(=O)COc1ccc(-c2ncc(NCCCc3ccccc3)c(=O)n2CC(=O)O)cc1.
What is the InChIKey of 2-[2-[4-(tert-butylsulfamoylmethoxy)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]acetic acid?
The InChIKey is JRKMDLXAVQMOIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O6S/c1-26(2,3)29-37(34,35)18-36-21-13-11-20(12-14-21)24-28-16-22(25(33)30(24)17-23(31)32)27-15-7-10-19-8-5-4-6-9-19/h4-6,8-9,11-14,16,27,29H,7,10,15,17-18H2,1-3H3,(H,31,32).
What are the key properties of 2-[2-[4-(tert-butylsulfamoylmethoxy)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]acetic acid?
2-[2-[4-(tert-butylsulfamoylmethoxy)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]acetic acid has a molecular weight of 528.63 g/mol, XLogP of 3.09, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(tert-butylsulfamoylmethoxy)phenyl]-6-oxo-5-(3-phenylpropylamino)pyrimidin-1-yl]acetic acid is sourced from PubChem (CID 170789832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).