2-butoxy-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid

C23H24N4O3 — CID 121455912

IUPAC2-butoxy-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid
SMILESCCCCOc1cc(N2CCc3nc(-c4ccccn4)ncc3C2)ccc1C(=O)O
InChIInChI=1S/C23H24N4O3/c1-2-3-12-30-21-13-17(7-8-18(21)23(28)29)27-11-9-19-16(15-27)14-25-22(26-19)20-6-4-5-10-24-20/h4-8,10,13-14H,2-3,9,11-12,15H2,1H3,(H,28,29)
InChIKeyOQVHFNYHLZQAKZ-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.98
Rot. Bonds7

About 2-butoxy-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid

2-butoxy-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid (PubChem CID 121455912) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-butoxy-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid.

Molecular Properties

Compound Name2-butoxy-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid
PubChem CID121455912
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name2-butoxy-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid
SMILESCCCCOc1cc(N2CCc3nc(-c4ccccn4)ncc3C2)ccc1C(=O)O
InChIInChI=1S/C23H24N4O3/c1-2-3-12-30-21-13-17(7-8-18(21)23(28)29)27-11-9-19-16(15-27)14-25-22(26-19)20-6-4-5-10-24-20/h4-8,10,13-14H,2-3,9,11-12,15H2,1H3,(H,28,29)
InChIKeyOQVHFNYHLZQAKZ-UHFFFAOYSA-N
XLogP3.98
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-butoxy-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

N'-[4-(5-phenylfuran-2-yl)-3-propan-2-yloxyphenyl]pyrimidine-2-carboximidamide
CID 127029411
N-[3-isopropoxy-4-[5-[2-isopropoxy-4-(pyrimidine-2-carboximidoylamino)phenyl]-2-furyl]phenyl]pyrimidine-2-carboxamidine
CID 136025893
N-[3-(2-methylpropoxy)-4-[5-[2-(2-methylpropoxy)-4-(pyrimidine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyrimidine-2-carboximidamide
CID 136026050
N-[3-(3-methylbutoxy)-4-[5-[2-(3-methylbutoxy)-4-(pyrimidine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyrimidine-2-carboximidamide
CID 136099145
N-[3-propan-2-yloxy-4-[5-[2-propan-2-yloxy-4-(pyrimidine-2-carboximidoylamino)phenyl]furan-2-yl]phenyl]pyrimidine-2-carboximidamide;hydrochloride
CID 136504231
N'-[3-propan-2-yloxy-4-(5-pyrimidin-5-ylfuran-2-yl)phenyl]pyridine-2-carboximidamide
CID 127029680
Methyl 2-{[2-(2-pyridinyl)-6-(trifluoromethyl)-4-pyrimidinyl]oxy}benzenecarboxylate
CID 1478443
Methyl 2-methoxy-4-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
CID 70789665
US9617225, Example 133
CID 68915224
4-[4-(5-Benzylpyrimidin-2-yl)piperazin-1-yl]-7-methoxyquinazoline-6-carboxamide
CID 117620081
US10106534, Example 148
CID 118598006
2-Ethoxy-5-[2-(phenoxymethyl)pyrimidin-4-yl]benzoic acid
CID 56862438

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid?
The IUPAC name of 2-butoxy-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid (CID 121455912) is 2-butoxy-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid.
What is the SMILES notation for 2-butoxy-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid?
The canonical SMILES for 2-butoxy-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid is CCCCOc1cc(N2CCc3nc(-c4ccccn4)ncc3C2)ccc1C(=O)O.
What is the InChIKey of 2-butoxy-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid?
The InChIKey is OQVHFNYHLZQAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c1-2-3-12-30-21-13-17(7-8-18(21)23(28)29)27-11-9-19-16(15-27)14-25-22(26-19)20-6-4-5-10-24-20/h4-8,10,13-14H,2-3,9,11-12,15H2,1H3,(H,28,29).
What are the key properties of 2-butoxy-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid?
2-butoxy-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid has a molecular weight of 404.47 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-4-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoic acid is sourced from PubChem (CID 121455912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).