7-[[2-(N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anilino)pyrimidine-5-carbonyl]amino]heptanoic acid

C25H30N4O3 — CID 146259431

IUPAC7-[[2-(N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anilino)pyrimidine-5-carbonyl]amino]heptanoic acid
SMILESC=C/C(=C\C=C/C)N(c1ccccc1)c1ncc(C(=O)NCCCCCCC(=O)O)cn1
InChIInChI=1S/C25H30N4O3/c1-3-5-13-21(4-2)29(22-14-9-8-10-15-22)25-27-18-20(19-28-25)24(32)26-17-12-7-6-11-16-23(30)31/h3-5,8-10,13-15,18-19H,2,6-7,11-12,16-17H2,1H3,(H,26,32)(H,30,31)/b5-3-,21-13+
InChIKeyMZHLEHKVVFFJMK-BWFWUWGJSA-N
MW434.54 g/mol
LogP5.03
Rot. Bonds13

About 7-[[2-(N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anilino)pyrimidine-5-carbonyl]amino]heptanoic acid

7-[[2-(N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anilino)pyrimidine-5-carbonyl]amino]heptanoic acid (PubChem CID 146259431) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 7-[[2-(N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anilino)pyrimidine-5-carbonyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[2-(N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anilino)pyrimidine-5-carbonyl]amino]heptanoic acid
PubChem CID146259431
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name7-[[2-(N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anilino)pyrimidine-5-carbonyl]amino]heptanoic acid
SMILESC=C/C(=C\C=C/C)N(c1ccccc1)c1ncc(C(=O)NCCCCCCC(=O)O)cn1
InChIInChI=1S/C25H30N4O3/c1-3-5-13-21(4-2)29(22-14-9-8-10-15-22)25-27-18-20(19-28-25)24(32)26-17-12-7-6-11-16-23(30)31/h3-5,8-10,13-15,18-19H,2,6-7,11-12,16-17H2,1H3,(H,26,32)(H,30,31)/b5-3-,21-13+
InChIKeyMZHLEHKVVFFJMK-BWFWUWGJSA-N
XLogP5.03
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-(N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anilino)pyrimidine-5-carbonyl]amino]heptanoic acid?
The IUPAC name of 7-[[2-(N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anilino)pyrimidine-5-carbonyl]amino]heptanoic acid (CID 146259431) is 7-[[2-(N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anilino)pyrimidine-5-carbonyl]amino]heptanoic acid.
What is the SMILES notation for 7-[[2-(N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anilino)pyrimidine-5-carbonyl]amino]heptanoic acid?
The canonical SMILES for 7-[[2-(N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anilino)pyrimidine-5-carbonyl]amino]heptanoic acid is C=C/C(=C\C=C/C)N(c1ccccc1)c1ncc(C(=O)NCCCCCCC(=O)O)cn1.
What is the InChIKey of 7-[[2-(N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anilino)pyrimidine-5-carbonyl]amino]heptanoic acid?
The InChIKey is MZHLEHKVVFFJMK-BWFWUWGJSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-3-5-13-21(4-2)29(22-14-9-8-10-15-22)25-27-18-20(19-28-25)24(32)26-17-12-7-6-11-16-23(30)31/h3-5,8-10,13-15,18-19H,2,6-7,11-12,16-17H2,1H3,(H,26,32)(H,30,31)/b5-3-,21-13+.
What are the key properties of 7-[[2-(N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anilino)pyrimidine-5-carbonyl]amino]heptanoic acid?
7-[[2-(N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anilino)pyrimidine-5-carbonyl]amino]heptanoic acid has a molecular weight of 434.54 g/mol, XLogP of 5.03, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(N-[(3E,5Z)-hepta-1,3,5-trien-3-yl]anilino)pyrimidine-5-carbonyl]amino]heptanoic acid is sourced from PubChem (CID 146259431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).