2-[4-[[2-[5-[(E)-3,3-dimethylbut-1-enyl]thiophen-2-yl]-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid

C25H29N3O2S — CID 58775294

IUPAC2-[4-[[2-[5-[(E)-3,3-dimethylbut-1-enyl]thiophen-2-yl]-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
SMILESCCc1c(C)nc(-c2ccc(/C=C/C(C)(C)C)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C25H29N3O2S/c1-6-20-16(2)26-24(21-12-11-19(31-21)13-14-25(3,4)5)28-23(20)27-18-9-7-17(8-10-18)15-22(29)30/h7-14H,6,15H2,1-5H3,(H,29,30)(H,26,27,28)/b14-13+
InChIKeyRVRVMMMPXSIEGQ-BUHFOSPRSA-N
MW435.59 g/mol
LogP6.51
Rot. Bonds7

About 2-[4-[[2-[5-[(E)-3,3-dimethylbut-1-enyl]thiophen-2-yl]-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid

2-[4-[[2-[5-[(E)-3,3-dimethylbut-1-enyl]thiophen-2-yl]-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid (PubChem CID 58775294) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is 2-[4-[[2-[5-[(E)-3,3-dimethylbut-1-enyl]thiophen-2-yl]-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-[5-[(E)-3,3-dimethylbut-1-enyl]thiophen-2-yl]-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
PubChem CID58775294
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC Name2-[4-[[2-[5-[(E)-3,3-dimethylbut-1-enyl]thiophen-2-yl]-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
SMILESCCc1c(C)nc(-c2ccc(/C=C/C(C)(C)C)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C25H29N3O2S/c1-6-20-16(2)26-24(21-12-11-19(31-21)13-14-25(3,4)5)28-23(20)27-18-9-7-17(8-10-18)15-22(29)30/h7-14H,6,15H2,1-5H3,(H,29,30)(H,26,27,28)/b14-13+
InChIKeyRVRVMMMPXSIEGQ-BUHFOSPRSA-N
XLogP6.51
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[2-(5-acetylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775497
2-[4-[[5,6-diethyl-2-[5-[(Z)-prop-1-enyl]thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 58774932
2-[4-[[2-[5-(dimethylcarbamoyl)thiophen-2-yl]-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775610
2-[4-[[5-ethyl-2-(5-methoxycarbonylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775437
2-[4-[[5-ethyl-6-methyl-2-(5-propan-2-yloxythiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775327
2-[4-[[5-ethyl-6-methyl-2-[5-(2-phenylethyl)thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 58774997
4-[[5,6-diethyl-2-[5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-2-yl]pyrimidin-4-yl]amino]benzoic acid;2-[4-[[6-ethyl-2-[5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[2-[5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-2-yl]-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 159610331
2-[4-[[5-ethyl-2-(4-ethylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775424
2-[4-[[5,6-diethyl-2-(5-ethylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[5-ethyl-2-(5-ethylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[2-(5-ethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 161244031
2-[4-[[5-ethyl-2-[5-(3-methoxypropyl)thiophen-2-yl]-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775097
2-[4-[[5-ethyl-2-(5-methoxy-4-methylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775603
2-[4-[[5-ethyl-2-[4-(2-hydroxyethylamino)thiophen-2-yl]-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775576

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[5-[(E)-3,3-dimethylbut-1-enyl]thiophen-2-yl]-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-[5-[(E)-3,3-dimethylbut-1-enyl]thiophen-2-yl]-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid (CID 58775294) is 2-[4-[[2-[5-[(E)-3,3-dimethylbut-1-enyl]thiophen-2-yl]-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-[5-[(E)-3,3-dimethylbut-1-enyl]thiophen-2-yl]-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-[5-[(E)-3,3-dimethylbut-1-enyl]thiophen-2-yl]-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid is CCc1c(C)nc(-c2ccc(/C=C/C(C)(C)C)s2)nc1Nc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-[5-[(E)-3,3-dimethylbut-1-enyl]thiophen-2-yl]-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid?
The InChIKey is RVRVMMMPXSIEGQ-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-6-20-16(2)26-24(21-12-11-19(31-21)13-14-25(3,4)5)28-23(20)27-18-9-7-17(8-10-18)15-22(29)30/h7-14H,6,15H2,1-5H3,(H,29,30)(H,26,27,28)/b14-13+.
What are the key properties of 2-[4-[[2-[5-[(E)-3,3-dimethylbut-1-enyl]thiophen-2-yl]-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid?
2-[4-[[2-[5-[(E)-3,3-dimethylbut-1-enyl]thiophen-2-yl]-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid has a molecular weight of 435.59 g/mol, XLogP of 6.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[5-[(E)-3,3-dimethylbut-1-enyl]thiophen-2-yl]-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 58775294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).