2-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid

C26H29N3O4 — CID 110161748

IUPAC2-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid
SMILESCc1ccccc1OCCN(C)c1ncc(C(=O)O)c(COc2ccc3c(c2)CCCC3)n1
InChIInChI=1S/C26H29N3O4/c1-18-7-3-6-10-24(18)32-14-13-29(2)26-27-16-22(25(30)31)23(28-26)17-33-21-12-11-19-8-4-5-9-20(19)15-21/h3,6-7,10-12,15-16H,4-5,8-9,13-14,17H2,1-2H3,(H,30,31)
InChIKeyBNQKYOOPNLQPAT-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.46
Rot. Bonds9

About 2-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid

2-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid (PubChem CID 110161748) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid
PubChem CID110161748
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name2-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid
SMILESCc1ccccc1OCCN(C)c1ncc(C(=O)O)c(COc2ccc3c(c2)CCCC3)n1
InChIInChI=1S/C26H29N3O4/c1-18-7-3-6-10-24(18)32-14-13-29(2)26-27-16-22(25(30)31)23(28-26)17-33-21-12-11-19-8-4-5-9-20(19)15-21/h3,6-7,10-12,15-16H,4-5,8-9,13-14,17H2,1-2H3,(H,30,31)
InChIKeyBNQKYOOPNLQPAT-UHFFFAOYSA-N
XLogP4.46
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid with MolForge

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Related Compounds

2-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid
CID 125005632
2-[2-(4-fluorophenoxy)ethylamino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid
CID 110161746
4-(2,3-dihydro-1H-inden-5-yloxymethyl)pyrimidine-5-carboxylic acid
CID 102973562
(2R)-N-[2-(2-methylphenoxy)ethyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 100549342
2-methyl-N-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]benzamide
CID 113101544
2-[2-(3-bromophenyl)pyrrolidin-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid
CID 110165901
N'-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]-2-methylbenzohydrazide
CID 9220922
3-methyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)furan-2-carboxylic acid
CID 61398917
4-methyl-2-[2-(2-methylphenoxy)ethoxy]benzoic acid
CID 60651665
4-(2-methylphenoxy)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]butanamide
CID 19228141
1-amino-N-methyl-N-[2-(2-methylphenoxy)ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119274527
2-(2-methylphenyl)-N-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethyl]acetamide
CID 113101580

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid (CID 110161748) is 2-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid is Cc1ccccc1OCCN(C)c1ncc(C(=O)O)c(COc2ccc3c(c2)CCCC3)n1.
What is the InChIKey of 2-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid?
The InChIKey is BNQKYOOPNLQPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-18-7-3-6-10-24(18)32-14-13-29(2)26-27-16-22(25(30)31)23(28-26)17-33-21-12-11-19-8-4-5-9-20(19)15-21/h3,6-7,10-12,15-16H,4-5,8-9,13-14,17H2,1-2H3,(H,30,31).
What are the key properties of 2-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid?
2-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid has a molecular weight of 447.54 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-(2-methylphenoxy)ethyl]amino]-4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 110161748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).