2-[4-chloro-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-6-methylsulfanylpyrimidin-5-yl]acetic acid

C22H20ClN3O3S — CID 59590628

IUPAC2-[4-chloro-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-6-methylsulfanylpyrimidin-5-yl]acetic acid
SMILESCSc1nc(Cc2ccc(NC(=O)c3ccc(C)cc3)cc2)nc(Cl)c1CC(=O)O
InChIInChI=1S/C22H20ClN3O3S/c1-13-3-7-15(8-4-13)21(29)24-16-9-5-14(6-10-16)11-18-25-20(23)17(12-19(27)28)22(26-18)30-2/h3-10H,11-12H2,1-2H3,(H,24,29)(H,27,28)
InChIKeyCPGWGMNEIHSVBD-UHFFFAOYSA-N
MW441.94 g/mol
LogP4.63
Rot. Bonds7

About 2-[4-chloro-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-6-methylsulfanylpyrimidin-5-yl]acetic acid

2-[4-chloro-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-6-methylsulfanylpyrimidin-5-yl]acetic acid (PubChem CID 59590628) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is 2-[4-chloro-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-6-methylsulfanylpyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-6-methylsulfanylpyrimidin-5-yl]acetic acid
PubChem CID59590628
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC Name2-[4-chloro-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-6-methylsulfanylpyrimidin-5-yl]acetic acid
SMILESCSc1nc(Cc2ccc(NC(=O)c3ccc(C)cc3)cc2)nc(Cl)c1CC(=O)O
InChIInChI=1S/C22H20ClN3O3S/c1-13-3-7-15(8-4-13)21(29)24-16-9-5-14(6-10-16)11-18-25-20(23)17(12-19(27)28)22(26-18)30-2/h3-10H,11-12H2,1-2H3,(H,24,29)(H,27,28)
InChIKeyCPGWGMNEIHSVBD-UHFFFAOYSA-N
XLogP4.63
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]-4,6-bis(methylsulfanyl)pyrimidin-5-yl]acetic acid
CID 25235642
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
4-methyl-N-[4-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]phenyl]benzamide
CID 2330632
2-[2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-4-methyl-6-(methylamino)pyrimidin-5-yl]acetic acid
CID 142959772
2-[4-chloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]-6-pyrrol-1-ylpyrimidin-5-yl]acetic acid
CID 141240021
N-[4-[[4,6-dichloro-5-(2-hydroxyprop-2-enyl)pyrimidin-2-yl]methyl]phenyl]naphthalene-2-carboxamide
CID 88986549
4-methylsulfanyl-N-[4-[[4-[(4-methylsulfanylbenzoyl)amino]phenyl]methyl]phenyl]benzamide
CID 43980966
methyl 2-[4,6-dichloro-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetate;propane
CID 142959777
4-methyl-N-[4-(methylaminomethyl)phenyl]benzamide
CID 106909933
N-[4-(bromomethyl)phenyl]-4-methylbenzamide
CID 113274673
ethane;4-ethyl-N-(4-methylphenyl)benzamide
CID 143234775

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-6-methylsulfanylpyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-chloro-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-6-methylsulfanylpyrimidin-5-yl]acetic acid (CID 59590628) is 2-[4-chloro-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-6-methylsulfanylpyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-6-methylsulfanylpyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-6-methylsulfanylpyrimidin-5-yl]acetic acid is CSc1nc(Cc2ccc(NC(=O)c3ccc(C)cc3)cc2)nc(Cl)c1CC(=O)O.
What is the InChIKey of 2-[4-chloro-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-6-methylsulfanylpyrimidin-5-yl]acetic acid?
The InChIKey is CPGWGMNEIHSVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c1-13-3-7-15(8-4-13)21(29)24-16-9-5-14(6-10-16)11-18-25-20(23)17(12-19(27)28)22(26-18)30-2/h3-10H,11-12H2,1-2H3,(H,24,29)(H,27,28).
What are the key properties of 2-[4-chloro-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-6-methylsulfanylpyrimidin-5-yl]acetic acid?
2-[4-chloro-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-6-methylsulfanylpyrimidin-5-yl]acetic acid has a molecular weight of 441.94 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[[4-[(4-methylbenzoyl)amino]phenyl]methyl]-6-methylsulfanylpyrimidin-5-yl]acetic acid is sourced from PubChem (CID 59590628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).