6-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]naphthalene-2-carboxylic acid

C26H25N3O2S — CID 58775395

IUPAC6-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]naphthalene-2-carboxylic acid
SMILESC=CCc1c(CC)nc(-c2ccc(CC)s2)nc1Nc1ccc2cc(C(=O)O)ccc2c1
InChIInChI=1S/C26H25N3O2S/c1-4-7-21-22(6-3)28-25(23-13-12-20(5-2)32-23)29-24(21)27-19-11-10-16-14-18(26(30)31)9-8-17(16)15-19/h4,8-15H,1,5-7H2,2-3H3,(H,30,31)(H,27,28,29)
InChIKeyNILZKSVYMKGSHD-UHFFFAOYSA-N
MW443.57 g/mol
LogP6.65
Rot. Bonds8

About 6-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]naphthalene-2-carboxylic acid

6-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]naphthalene-2-carboxylic acid (PubChem CID 58775395) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is 6-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name6-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]naphthalene-2-carboxylic acid
PubChem CID58775395
Molecular FormulaC26H25N3O2S
Molecular Weight443.57 g/mol
Exact Mass443.17
IUPAC Name6-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]naphthalene-2-carboxylic acid
SMILESC=CCc1c(CC)nc(-c2ccc(CC)s2)nc1Nc1ccc2cc(C(=O)O)ccc2c1
InChIInChI=1S/C26H25N3O2S/c1-4-7-21-22(6-3)28-25(23-13-12-20(5-2)32-23)29-24(21)27-19-11-10-16-14-18(26(30)31)9-8-17(16)15-19/h4,8-15H,1,5-7H2,2-3H3,(H,30,31)(H,27,28,29)
InChIKeyNILZKSVYMKGSHD-UHFFFAOYSA-N
XLogP6.65
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]naphthalene-2-carboxylic acid with MolForge

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Related Compounds

4-[[6-ethyl-5-prop-2-enyl-2-(5-propylthiophen-2-yl)pyrimidin-4-yl]amino]benzoic acid
CID 58775343
4-[[6-ethyl-2-[5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
CID 58775299
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
3-chloro-4-[[6-ethyl-2-(5-fluorothiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
CID 143331524
4-[[2-(4-bromothiophen-2-yl)-6-ethyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
CID 58775418
4-[[6-ethyl-2-[4-[(E)-pent-1-enyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
CID 58775292
4-[[2-(5-cyclopropylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]benzoic acid
CID 143331820
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
4-[[5,6-diethyl-2-(5-methoxycarbonylthiophen-2-yl)pyrimidin-4-yl]amino]benzoic acid
CID 58775384
4-[5-[4,5-diethyl-6-[4-(2-oxoethyl)anilino]pyrimidin-2-yl]thiophen-2-yl]benzoic acid
CID 143331766
4-[[6-methyl-5-prop-2-enyl-2-[5-[(Z)-prop-1-enyl]thiophen-2-yl]pyrimidin-4-yl]amino]benzoic acid
CID 58775491
4-[[6-methyl-2-[5-[(E)-pent-1-enyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
CID 58774873

Frequently Asked Questions

What is the IUPAC name of 6-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]naphthalene-2-carboxylic acid?
The IUPAC name of 6-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]naphthalene-2-carboxylic acid (CID 58775395) is 6-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]naphthalene-2-carboxylic acid.
What is the SMILES notation for 6-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]naphthalene-2-carboxylic acid?
The canonical SMILES for 6-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]naphthalene-2-carboxylic acid is C=CCc1c(CC)nc(-c2ccc(CC)s2)nc1Nc1ccc2cc(C(=O)O)ccc2c1.
What is the InChIKey of 6-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]naphthalene-2-carboxylic acid?
The InChIKey is NILZKSVYMKGSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S/c1-4-7-21-22(6-3)28-25(23-13-12-20(5-2)32-23)29-24(21)27-19-11-10-16-14-18(26(30)31)9-8-17(16)15-19/h4,8-15H,1,5-7H2,2-3H3,(H,30,31)(H,27,28,29).
What are the key properties of 6-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]naphthalene-2-carboxylic acid?
6-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]naphthalene-2-carboxylic acid has a molecular weight of 443.57 g/mol, XLogP of 6.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]naphthalene-2-carboxylic acid is sourced from PubChem (CID 58775395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).