4-[6-[2-(3,4-dihydro-2H-chromen-7-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid

C24H25N3O4 — CID 151373650

IUPAC4-[6-[2-(3,4-dihydro-2H-chromen-7-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid
SMILESCCOc1cc(-c2cc(NCCc3ccc4c(c3)OCCC4)ncn2)ccc1C(=O)O
InChIInChI=1S/C24H25N3O4/c1-2-30-22-13-18(7-8-19(22)24(28)29)20-14-23(27-15-26-20)25-10-9-16-5-6-17-4-3-11-31-21(17)12-16/h5-8,12-15H,2-4,9-11H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyOQYSZLWZEXCTQU-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.22
Rot. Bonds8

About 4-[6-[2-(3,4-dihydro-2H-chromen-7-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid

4-[6-[2-(3,4-dihydro-2H-chromen-7-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid (PubChem CID 151373650) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 4-[6-[2-(3,4-dihydro-2H-chromen-7-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid.

Molecular Properties

Compound Name4-[6-[2-(3,4-dihydro-2H-chromen-7-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid
PubChem CID151373650
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name4-[6-[2-(3,4-dihydro-2H-chromen-7-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid
SMILESCCOc1cc(-c2cc(NCCc3ccc4c(c3)OCCC4)ncn2)ccc1C(=O)O
InChIInChI=1S/C24H25N3O4/c1-2-30-22-13-18(7-8-19(22)24(28)29)20-14-23(27-15-26-20)25-10-9-16-5-6-17-4-3-11-31-21(17)12-16/h5-8,12-15H,2-4,9-11H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyOQYSZLWZEXCTQU-UHFFFAOYSA-N
XLogP4.22
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-ethoxy-4-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 156562562
2-cyclobutyloxy-4-[6-[2-(2,3-dihydro-1H-inden-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 150826206
2-[2-ethoxy-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
CID 156562572
2-ethoxy-4-[6-[2-(6-fluoro-1-benzofuran-5-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 135380839
2-[4-[6-[2-(6-ethoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-(trifluoromethoxy)phenyl]acetic acid
CID 135380175
4-[6-[2-(5-chloro-7-methyl-[1,3]dioxolo[4,5-e]indol-6-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid
CID 135333443
2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 135381203
2-ethoxy-4-[6-[2-(5-methoxy-1-methylindol-4-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 135380377
2-[2-ethoxy-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenoxy]-2-methylpropanoic acid
CID 170795277
4-[6-[2-(4-chloro-7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid
CID 135333460
4-[6-[2-(7-chloro-4-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid
CID 135333483
2-[4-[6-[2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]-2-propylphenyl]acetic acid
CID 156562528

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(3,4-dihydro-2H-chromen-7-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid?
The IUPAC name of 4-[6-[2-(3,4-dihydro-2H-chromen-7-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid (CID 151373650) is 4-[6-[2-(3,4-dihydro-2H-chromen-7-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid.
What is the SMILES notation for 4-[6-[2-(3,4-dihydro-2H-chromen-7-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid?
The canonical SMILES for 4-[6-[2-(3,4-dihydro-2H-chromen-7-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid is CCOc1cc(-c2cc(NCCc3ccc4c(c3)OCCC4)ncn2)ccc1C(=O)O.
What is the InChIKey of 4-[6-[2-(3,4-dihydro-2H-chromen-7-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid?
The InChIKey is OQYSZLWZEXCTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-2-30-22-13-18(7-8-19(22)24(28)29)20-14-23(27-15-26-20)25-10-9-16-5-6-17-4-3-11-31-21(17)12-16/h5-8,12-15H,2-4,9-11H2,1H3,(H,28,29)(H,25,26,27).
What are the key properties of 4-[6-[2-(3,4-dihydro-2H-chromen-7-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid?
4-[6-[2-(3,4-dihydro-2H-chromen-7-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid has a molecular weight of 419.48 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(3,4-dihydro-2H-chromen-7-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid is sourced from PubChem (CID 151373650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).