2-[2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]-4,6-bis(methylsulfanyl)pyrimidin-5-yl]acetic acid

C23H23N3O4S2 — CID 25235642

IUPAC2-[2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]-4,6-bis(methylsulfanyl)pyrimidin-5-yl]acetic acid
SMILESCOc1ccc(C(=O)Nc2ccc(Cc3nc(SC)c(CC(=O)O)c(SC)n3)cc2)cc1
InChIInChI=1S/C23H23N3O4S2/c1-30-17-10-6-15(7-11-17)21(29)24-16-8-4-14(5-9-16)12-19-25-22(31-2)18(13-20(27)28)23(26-19)32-3/h4-11H,12-13H2,1-3H3,(H,24,29)(H,27,28)
InChIKeyINCSVDISBYOFPX-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.40
Rot. Bonds9

About 2-[2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]-4,6-bis(methylsulfanyl)pyrimidin-5-yl]acetic acid

2-[2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]-4,6-bis(methylsulfanyl)pyrimidin-5-yl]acetic acid (PubChem CID 25235642) has the molecular formula C23H23N3O4S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]-4,6-bis(methylsulfanyl)pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]-4,6-bis(methylsulfanyl)pyrimidin-5-yl]acetic acid
PubChem CID25235642
Molecular FormulaC23H23N3O4S2
Molecular Weight469.59 g/mol
Exact Mass469.11
IUPAC Name2-[2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]-4,6-bis(methylsulfanyl)pyrimidin-5-yl]acetic acid
SMILESCOc1ccc(C(=O)Nc2ccc(Cc3nc(SC)c(CC(=O)O)c(SC)n3)cc2)cc1
InChIInChI=1S/C23H23N3O4S2/c1-30-17-10-6-15(7-11-17)21(29)24-16-8-4-14(5-9-16)12-19-25-22(31-2)18(13-20(27)28)23(26-19)32-3/h4-11H,12-13H2,1-3H3,(H,24,29)(H,27,28)
InChIKeyINCSVDISBYOFPX-UHFFFAOYSA-N
XLogP4.40
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-chloro-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-6-methylsulfanylpyrimidin-5-yl]acetic acid
CID 59590628
2-[4,6-bis[di((113C)methyl)amino]-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 58349358
2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 11785197
2-[2-[(4-methoxyphenyl)methyl]-4,6-dimethylpyrimidin-5-yl]acetic acid
CID 61373629
N-(4-methoxyphenyl)-4-[(2-methylsulfanylacetyl)amino]benzamide
CID 8884327
4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-N-[4-(methylsulfanylmethyl)phenyl]benzamide
CID 86883709
[4-[[4-[[4-[(4-acetyloxybenzoyl)amino]phenyl]methyl]phenyl]carbamoyl]phenyl] acetate
CID 10324446
2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-methyl-6-(methylamino)pyrimidin-5-yl]acetic acid
CID 142959772
4-methylsulfanyl-N-[4-[[4-[(4-methylsulfanylbenzoyl)amino]phenyl]methyl]phenyl]benzamide
CID 43980966
2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(dimethylamino)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 158331148
N-[4-[[4,6-dichloro-5-(2-hydroxyprop-2-enyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide
CID 88986549
methyl 2-[4,6-dichloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate;propane
CID 142959777

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]-4,6-bis(methylsulfanyl)pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]-4,6-bis(methylsulfanyl)pyrimidin-5-yl]acetic acid (CID 25235642) is 2-[2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]-4,6-bis(methylsulfanyl)pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]-4,6-bis(methylsulfanyl)pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]-4,6-bis(methylsulfanyl)pyrimidin-5-yl]acetic acid is COc1ccc(C(=O)Nc2ccc(Cc3nc(SC)c(CC(=O)O)c(SC)n3)cc2)cc1.
What is the InChIKey of 2-[2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]-4,6-bis(methylsulfanyl)pyrimidin-5-yl]acetic acid?
The InChIKey is INCSVDISBYOFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S2/c1-30-17-10-6-15(7-11-17)21(29)24-16-8-4-14(5-9-16)12-19-25-22(31-2)18(13-20(27)28)23(26-19)32-3/h4-11H,12-13H2,1-3H3,(H,24,29)(H,27,28).
What are the key properties of 2-[2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]-4,6-bis(methylsulfanyl)pyrimidin-5-yl]acetic acid?
2-[2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]-4,6-bis(methylsulfanyl)pyrimidin-5-yl]acetic acid has a molecular weight of 469.59 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]-4,6-bis(methylsulfanyl)pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 25235642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).