3-[3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoic acid

C21H21N3O3 — CID 73294965

IUPAC3-[3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoic acid
SMILESCOc1ccnc(Nc2cc(C)cc(-c3cccc(CCC(=O)O)c3)c2)n1
InChIInChI=1S/C21H21N3O3/c1-14-10-17(16-5-3-4-15(12-16)6-7-20(25)26)13-18(11-14)23-21-22-9-8-19(24-21)27-2/h3-5,8-13H,6-7H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyPNNFNMKKVMTRQB-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.22
Rot. Bonds7

About 3-[3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoic acid

3-[3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoic acid (PubChem CID 73294965) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-[3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoic acid
PubChem CID73294965
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name3-[3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoic acid
SMILESCOc1ccnc(Nc2cc(C)cc(-c3cccc(CCC(=O)O)c3)c2)n1
InChIInChI=1S/C21H21N3O3/c1-14-10-17(16-5-3-4-15(12-16)6-7-20(25)26)13-18(11-14)23-21-22-9-8-19(24-21)27-2/h3-5,8-13H,6-7H2,1-2H3,(H,25,26)(H,22,23,24)
InChIKeyPNNFNMKKVMTRQB-UHFFFAOYSA-N
XLogP4.22
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]hexanoic acid
CID 134136955
7-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]heptanoic acid
CID 134139689
8-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]octanoic acid
CID 134146726
3-[3-[3-[(4-Cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoic acid
CID 73295142
3-[3-[(4-Methoxypyrimidin-2-yl)amino]-5-methylphenyl]benzoic acid
CID 73295143
3-[4-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid
CID 73297226
3-[3-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid
CID 73297227
3-[4-[3-[(4-Cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoic acid
CID 73297230
3-[3-[3-[[4-(Trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoic acid
CID 118307508
Ethyl 3-[4-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]phenyl]propanoate
CID 118307517
Ethyl 3-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]propanoate
CID 118307527
Ethyl 3-[3-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoate
CID 118307528

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoic acid (CID 73294965) is 3-[3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoic acid is COc1ccnc(Nc2cc(C)cc(-c3cccc(CCC(=O)O)c3)c2)n1.
What is the InChIKey of 3-[3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoic acid?
The InChIKey is PNNFNMKKVMTRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-14-10-17(16-5-3-4-15(12-16)6-7-20(25)26)13-18(11-14)23-21-22-9-8-19(24-21)27-2/h3-5,8-13H,6-7H2,1-2H3,(H,25,26)(H,22,23,24).
What are the key properties of 3-[3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoic acid?
3-[3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoic acid has a molecular weight of 363.42 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]phenyl]propanoic acid is sourced from PubChem (CID 73294965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).