2-[2-(4-fluorophenoxy)ethylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid

C24H24FN3O4 — CID 110161746

IUPAC2-[2-(4-fluorophenoxy)ethylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(NCCOc2ccc(F)cc2)nc1COc1ccc2c(c1)CCCC2
InChIInChI=1S/C24H24FN3O4/c25-18-6-9-19(10-7-18)31-12-11-26-24-27-14-21(23(29)30)22(28-24)15-32-20-8-5-16-3-1-2-4-17(16)13-20/h5-10,13-14H,1-4,11-12,15H2,(H,29,30)(H,26,27,28)
InChIKeyIFZMVDUQBZEIDU-UHFFFAOYSA-N
MW437.47 g/mol
LogP4.26
Rot. Bonds9

About 2-[2-(4-fluorophenoxy)ethylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid

2-[2-(4-fluorophenoxy)ethylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid (PubChem CID 110161746) has the molecular formula C24H24FN3O4 and a molecular weight of 437.47 g/mol. Its IUPAC name is 2-[2-(4-fluorophenoxy)ethylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-fluorophenoxy)ethylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid
PubChem CID110161746
Molecular FormulaC24H24FN3O4
Molecular Weight437.47 g/mol
Exact Mass437.18
IUPAC Name2-[2-(4-fluorophenoxy)ethylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(NCCOc2ccc(F)cc2)nc1COc1ccc2c(c1)CCCC2
InChIInChI=1S/C24H24FN3O4/c25-18-6-9-19(10-7-18)31-12-11-26-24-27-14-21(23(29)30)22(28-24)15-32-20-8-5-16-3-1-2-4-17(16)13-20/h5-10,13-14H,1-4,11-12,15H2,(H,29,30)(H,26,27,28)
InChIKeyIFZMVDUQBZEIDU-UHFFFAOYSA-N
XLogP4.26
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-fluorophenoxy)ethylamino]-4-[2-(4-fluorophenyl)ethyl]pyrimidine-5-carboxylic acid
CID 110165816
4-(2,3-dihydro-1H-inden-5-yloxymethyl)pyrimidine-5-carboxylic acid
CID 102973562
2-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid
CID 110161748
(2R)-N-[2-(4-fluorophenoxy)ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanamide
CID 100562896
3-fluoro-N-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]aniline
CID 63515935
2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethylamino]acetic acid
CID 94689863
N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 51123921
1-tert-butyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]urea
CID 112974906
2,2-dimethyl-N-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]propanamide
CID 113101539
2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid
CID 110165901
2-[2-(cyclohexen-1-yl)ethylamino]-4-(methoxymethyl)pyrimidine-5-carboxylic acid
CID 91915939
4-[(4-fluorophenoxy)methyl]-2-[(2S)-2-phenylpyrrolidin-1-yl]pyrimidine-5-carboxylic acid
CID 124970419

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenoxy)ethylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[2-(4-fluorophenoxy)ethylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid (CID 110161746) is 2-[2-(4-fluorophenoxy)ethylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[2-(4-fluorophenoxy)ethylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[2-(4-fluorophenoxy)ethylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid is O=C(O)c1cnc(NCCOc2ccc(F)cc2)nc1COc1ccc2c(c1)CCCC2.
What is the InChIKey of 2-[2-(4-fluorophenoxy)ethylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid?
The InChIKey is IFZMVDUQBZEIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O4/c25-18-6-9-19(10-7-18)31-12-11-26-24-27-14-21(23(29)30)22(28-24)15-32-20-8-5-16-3-1-2-4-17(16)13-20/h5-10,13-14H,1-4,11-12,15H2,(H,29,30)(H,26,27,28).
What are the key properties of 2-[2-(4-fluorophenoxy)ethylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid?
2-[2-(4-fluorophenoxy)ethylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid has a molecular weight of 437.47 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenoxy)ethylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 110161746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).