2-butoxy-4-[2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzoic acid

C24H28N4O3 — CID 155107002

IUPAC2-butoxy-4-[2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzoic acid
SMILESC=N/C(=C\C=C/C)c1ncc2c(n1)CCN(c1ccc(C(=O)O)c(OCCCC)c1)C2
InChIInChI=1S/C24H28N4O3/c1-4-6-8-21(25-3)23-26-15-17-16-28(12-11-20(17)27-23)18-9-10-19(24(29)30)22(14-18)31-13-7-5-2/h4,6,8-10,14-15H,3,5,7,11-13,16H2,1-2H3,(H,29,30)/b6-4-,21-8-
InChIKeyKHGIVVWYPHXSHZ-HRWJYGPFSA-N
MW420.51 g/mol
LogP4.53
Rot. Bonds9

About 2-butoxy-4-[2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzoic acid

2-butoxy-4-[2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzoic acid (PubChem CID 155107002) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-butoxy-4-[2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzoic acid.

Molecular Properties

Compound Name2-butoxy-4-[2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzoic acid
PubChem CID155107002
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Name2-butoxy-4-[2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzoic acid
SMILESC=N/C(=C\C=C/C)c1ncc2c(n1)CCN(c1ccc(C(=O)O)c(OCCCC)c1)C2
InChIInChI=1S/C24H28N4O3/c1-4-6-8-21(25-3)23-26-15-17-16-28(12-11-20(17)27-23)18-9-10-19(24(29)30)22(14-18)31-13-7-5-2/h4,6,8-10,14-15H,3,5,7,11-13,16H2,1-2H3,(H,29,30)/b6-4-,21-8-
InChIKeyKHGIVVWYPHXSHZ-HRWJYGPFSA-N
XLogP4.53
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-butoxy-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid
CID 121455912
ethyl 3-(2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate
CID 86695814
2-butoxy-5-morpholin-4-ylbenzoic acid
CID 70668670
2-butoxy-4-hydroxybenzoic acid
CID 70316659
2-pentoxyterephthalic acid
CID 86182031
2-butoxy-4-ethylbenzoic acid
CID 174580616
2-octadecoxyterephthalic acid
CID 142668937
6-methoxycarbonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2-carboxylic acid
CID 83919128
2,5-dipentoxyterephthalic acid;dihydrochloride
CID 70289838
4-decoxy-2-hexoxybenzoic acid
CID 141156533
methyl 2-butoxy-5-piperidin-1-ylbenzoate
CID 70668646
2-hexadecoxy-4-hydroxybenzoic acid
CID 102239307

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-4-[2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzoic acid?
The IUPAC name of 2-butoxy-4-[2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzoic acid (CID 155107002) is 2-butoxy-4-[2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzoic acid.
What is the SMILES notation for 2-butoxy-4-[2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzoic acid?
The canonical SMILES for 2-butoxy-4-[2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzoic acid is C=N/C(=C\C=C/C)c1ncc2c(n1)CCN(c1ccc(C(=O)O)c(OCCCC)c1)C2.
What is the InChIKey of 2-butoxy-4-[2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzoic acid?
The InChIKey is KHGIVVWYPHXSHZ-HRWJYGPFSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-4-6-8-21(25-3)23-26-15-17-16-28(12-11-20(17)27-23)18-9-10-19(24(29)30)22(14-18)31-13-7-5-2/h4,6,8-10,14-15H,3,5,7,11-13,16H2,1-2H3,(H,29,30)/b6-4-,21-8-.
What are the key properties of 2-butoxy-4-[2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzoic acid?
2-butoxy-4-[2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzoic acid has a molecular weight of 420.51 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-4-[2-[(1Z,3Z)-1-(methylideneamino)penta-1,3-dienyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzoic acid is sourced from PubChem (CID 155107002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).