4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid

C28H29N3O2 — CID 135381891

IUPAC4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid
SMILESCc1c(CCNc2cc(-c3ccc(C(=O)O)c(CC(C)C)c3)ncn2)ccc2ccccc12
InChIInChI=1S/C28H29N3O2/c1-18(2)14-23-15-22(10-11-25(23)28(32)33)26-16-27(31-17-30-26)29-13-12-20-8-9-21-6-4-5-7-24(21)19(20)3/h4-11,15-18H,12-14H2,1-3H3,(H,32,33)(H,29,30,31)
InChIKeyTTWLBGORPXPLTF-UHFFFAOYSA-N
MW439.56 g/mol
LogP6.16
Rot. Bonds8

About 4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid

4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid (PubChem CID 135381891) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid.

Molecular Properties

Compound Name4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid
PubChem CID135381891
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid
SMILESCc1c(CCNc2cc(-c3ccc(C(=O)O)c(CC(C)C)c3)ncn2)ccc2ccccc12
InChIInChI=1S/C28H29N3O2/c1-18(2)14-23-15-22(10-11-25(23)28(32)33)26-16-27(31-17-30-26)29-13-12-20-8-9-21-6-4-5-7-24(21)19(20)3/h4-11,15-18H,12-14H2,1-3H3,(H,32,33)(H,29,30,31)
InChIKeyTTWLBGORPXPLTF-UHFFFAOYSA-N
XLogP6.16
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid?
The IUPAC name of 4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid (CID 135381891) is 4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid.
What is the SMILES notation for 4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid?
The canonical SMILES for 4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid is Cc1c(CCNc2cc(-c3ccc(C(=O)O)c(CC(C)C)c3)ncn2)ccc2ccccc12.
What is the InChIKey of 4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid?
The InChIKey is TTWLBGORPXPLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-18(2)14-23-15-22(10-11-25(23)28(32)33)26-16-27(31-17-30-26)29-13-12-20-8-9-21-6-4-5-7-24(21)19(20)3/h4-11,15-18H,12-14H2,1-3H3,(H,32,33)(H,29,30,31).
What are the key properties of 4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid?
4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid has a molecular weight of 439.56 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-(2-methylpropyl)benzoic acid is sourced from PubChem (CID 135381891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).