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

C27H27N3O2 — CID 135380400

IUPAC4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid
SMILESCCCc1cc(-c2cc(NCCc3ccc4ccccc4c3C)ncn2)ccc1C(=O)O
InChIInChI=1S/C27H27N3O2/c1-3-6-21-15-22(11-12-24(21)27(31)32)25-16-26(30-17-29-25)28-14-13-19-9-10-20-7-4-5-8-23(20)18(19)2/h4-5,7-12,15-17H,3,6,13-14H2,1-2H3,(H,31,32)(H,28,29,30)
InChIKeyOCCRSJDEVRGFMG-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.91
Rot. Bonds8

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

4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid (PubChem CID 135380400) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid.

Molecular Properties

Compound Name4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid
PubChem CID135380400
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid
SMILESCCCc1cc(-c2cc(NCCc3ccc4ccccc4c3C)ncn2)ccc1C(=O)O
InChIInChI=1S/C27H27N3O2/c1-3-6-21-15-22(11-12-24(21)27(31)32)25-16-26(30-17-29-25)28-14-13-19-9-10-20-7-4-5-8-23(20)18(19)2/h4-5,7-12,15-17H,3,6,13-14H2,1-2H3,(H,31,32)(H,28,29,30)
InChIKeyOCCRSJDEVRGFMG-UHFFFAOYSA-N
XLogP5.91
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid?
The IUPAC name of 4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid (CID 135380400) is 4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid.
What is the SMILES notation for 4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid?
The canonical SMILES for 4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid is CCCc1cc(-c2cc(NCCc3ccc4ccccc4c3C)ncn2)ccc1C(=O)O.
What is the InChIKey of 4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid?
The InChIKey is OCCRSJDEVRGFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-3-6-21-15-22(11-12-24(21)27(31)32)25-16-26(30-17-29-25)28-14-13-19-9-10-20-7-4-5-8-23(20)18(19)2/h4-5,7-12,15-17H,3,6,13-14H2,1-2H3,(H,31,32)(H,28,29,30).
What are the key properties of 4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid?
4-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-2-propylbenzoic acid has a molecular weight of 425.53 g/mol, XLogP of 5.91, 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-propylbenzoic acid is sourced from PubChem (CID 135380400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).